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Popular Name: 2-[(2R,4R)-6-(1,3-benzodioxol-5-yl)-2-(p-tolyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2R,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 6.97 -8.39 2 5 0 63 386.451 3 ↓

Analogs

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Popular Name: 2-[(2S,4S)-6-(1,3-benzodioxol-5-yl)-2-(p-tolyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2S,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 7.11 -10.16 2 5 0 63 386.451 3 ↓

Analogs

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Popular Name: 2-[(2R,4S)-6-(1,3-benzodioxol-5-yl)-2-(p-tolyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2R,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 7.24 -10.31 2 5 0 63 386.451 3 ↓

Analogs

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Popular Name: 2-[(2S,4R)-6-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2S,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 5.83 -9.95 2 6 0 72 402.45 4 ↓

Analogs

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Popular Name: 2-[(2R,4R)-6-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2R,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 5.6 -9.13 2 6 0 72 402.45 4 ↓

Analogs

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Popular Name: 2-[(2S,4S)-6-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2S,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 5.72 -11.28 2 6 0 72 402.45 4 ↓

Analogs

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Popular Name: 2-[(2R,4S)-6-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol 2-[(2R,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 5.86 -11.18 2 6 0 72 402.45 4 ↓

Analogs

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Popular Name: 2-[(2S,4R)-6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-methoxy-phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6 2-[(2S,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.37 -13.97 2 7 0 82 525.399 6 ↓
Mid Mid (pH 6-8) 4.61 8.39 -56.57 3 7 1 86 526.407 6 ↓

Analogs

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Popular Name: 2-[(2S,4S)-6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-methoxy-phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6 2-[(2S,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.14 -12.34 2 7 0 82 525.399 6 ↓
Mid Mid (pH 6-8) 4.61 8.17 -54.92 3 7 1 86 526.407 6 ↓

Analogs

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Popular Name: 2-[(2R,4R)-6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-methoxy-phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6 2-[(2R,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.26 -13.27 2 7 0 82 525.399 6 ↓
Mid Mid (pH 6-8) 4.61 8.15 -54.97 3 7 1 86 526.407 6 ↓

Analogs

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Popular Name: 2-[(2R,4S)-6-(1,3-benzodioxol-5-yl)-2-(3-bromo-4-methoxy-phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6 2-[(2R,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.41 -13.03 2 7 0 82 525.399 6 ↓
Mid Mid (pH 6-8) 4.61 8.41 -56.24 3 7 1 86 526.407 6 ↓

Analogs

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Popular Name: 2-[(2S,4R)-6-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxy-ph 2-[(2S,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 7.47 -13.04 2 6 0 72 434.467 5 ↓

Analogs

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Popular Name: 2-[(2S,4S)-6-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-6-ethoxy-ph 2-[(2S,4S)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 7.25 -11.44 2 6 0 72 434.467 5 ↓

Analogs

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Popular Name: 2-[(2S,4R)-6-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]-4-chloro-ph 2-[(2S,4R)-6-(1,3-benzodioxol-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.15 7.56 -8.72 2 5 0 63 441.314 3 ↓
Hi High (pH 8-9.5) 5.15 8.32 -38.51 1 5 -1 66 440.306 3 ↓

Parameters Provided:

ring.id = 51621
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 51621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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