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Analogs

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Popular Name: 4-amino-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-amino-2-[(1R,4S,5S)-7-oxabicyc…

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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) -0.15 1.19 -12.6 3 5 0 81 207.233 1 ↓

Analogs

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Popular Name: 4-amino-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-amino-2-[(1R,4S,5R)-7-oxabicyc…

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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) -0.15 1.12 -10.91 3 5 0 81 207.233 1 ↓

Analogs

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Popular Name: 4-amino-5-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-amino-5-methyl-2-[(1R,4S,5S)-7…

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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) 0.23 1.95 -12.3 3 5 0 81 221.26 1 ↓

Analogs

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Popular Name: 4-amino-5-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-amino-5-methyl-2-[(1R,4S,5R)-7…

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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) 0.23 1.88 -10.62 3 5 0 81 221.26 1 ↓

Analogs

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Popular Name: 4-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-methyl-2-[(1R,4S,5S)-7-oxabicy…

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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) 0.47 3.05 -10.89 1 4 0 55 206.245 1 ↓

Analogs

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Popular Name: 4-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-methyl-2-[(1R,4S,5R)-7-oxabicy…

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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) 0.47 2.96 -8.96 1 4 0 55 206.245 1 ↓

Analogs

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Popular Name: 4-ethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-ethyl-2-[(1R,4S,5S)-7-oxabicyc…

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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) 1.04 3.78 -10.6 1 4 0 55 220.272 2 ↓

Analogs

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Popular Name: 4-ethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-ethyl-2-[(1R,4S,5R)-7-oxabicyc…

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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) 1.04 3.7 -8.59 1 4 0 55 220.272 2 ↓

Analogs

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Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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) 0.03 2.44 -10.81 1 4 0 55 192.218 1 ↓
Hi High (pH 8-9.5) 0.48 0.4 -50.7 0 4 -1 58 191.21 1 ↓

Analogs

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Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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) 0.03 2.37 -8.95 1 4 0 55 192.218 1 ↓
Hi High (pH 8-9.5) 0.48 0.56 -44.52 0 4 -1 58 191.21 1 ↓

Analogs

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Popular Name: 4,5-dimethyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4,5-dimethyl-2-[(1R,4S,5S)-7-oxa…

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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) 0.84 3.64 -10.86 1 4 0 55 220.272 1 ↓

Analogs

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Popular Name: 4,5-dimethyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4,5-dimethyl-2-[(1R,4S,5R)-7-oxa…

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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) 0.84 3.56 -8.9 1 4 0 55 220.272 1 ↓

Analogs

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Popular Name: 4-(chloromethyl)-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-(chloromethyl)-2-[(1R,4S,5S)-7…

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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) 1.06 3.53 -11.21 1 4 0 55 240.69 2 ↓
Hi High (pH 8-9.5) 1.52 1.58 -50.12 0 4 -1 58 239.682 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-(chloromethyl)-2-[(1R,4S,5R)-7…

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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) 1.06 3.44 -9.9 1 4 0 55 240.69 2 ↓
Hi High (pH 8-9.5) 1.52 2.22 -41.95 0 4 -1 58 239.682 2 ↓

Parameters Provided:

ring.id = 509062
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 = 509062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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