7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H16FN3O4S — CID 135865731

IUPAC7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C15H16FN3O4S/c1-24(22,23)15-17-12-8-19(6-5-10(12)14(21)18-15)7-9-3-2-4-11(16)13(9)20/h2-4,20H,5-8H2,1H3,(H,17,18,21)
InChIKeyWVZUGJYICUVZJN-UHFFFAOYSA-N
MW353.38 g/mol
LogP0.58
Rot. Bonds3

About 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865731) has the molecular formula C15H16FN3O4S and a molecular weight of 353.38 g/mol. Its IUPAC name is 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865731
Molecular FormulaC15H16FN3O4S
Molecular Weight353.38 g/mol
Exact Mass353.08
IUPAC Name7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C15H16FN3O4S/c1-24(22,23)15-17-12-8-19(6-5-10(12)14(21)18-15)7-9-3-2-4-11(16)13(9)20/h2-4,20H,5-8H2,1H3,(H,17,18,21)
InChIKeyWVZUGJYICUVZJN-UHFFFAOYSA-N
XLogP0.58
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864714
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865292

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865731) is 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1cccc(F)c1O)C2.
What is the InChIKey of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WVZUGJYICUVZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4S/c1-24(22,23)15-17-12-8-19(6-5-10(12)14(21)18-15)7-9-3-2-4-11(16)13(9)20/h2-4,20H,5-8H2,1H3,(H,17,18,21).
What are the key properties of 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.38 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).