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

C16H19N3O5S — CID 135864714

IUPAC7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(O)c1
InChIInChI=1S/C16H19N3O5S/c1-24-11-4-3-10(14(20)7-11)8-19-6-5-12-13(9-19)17-16(18-15(12)21)25(2,22)23/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,17,18,21)
InChIKeyIQZVCEPJMFBXIM-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.45
Rot. Bonds4

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

7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864714) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864714
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(O)c1
InChIInChI=1S/C16H19N3O5S/c1-24-11-4-3-10(14(20)7-11)8-19-6-5-12-13(9-19)17-16(18-15(12)21)25(2,22)23/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,17,18,21)
InChIKeyIQZVCEPJMFBXIM-UHFFFAOYSA-N
XLogP0.45
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674493
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-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865731
6-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918007
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865492
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864567

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864714) is 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)c(O)c1.
What is the InChIKey of 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IQZVCEPJMFBXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-11-4-3-10(14(20)7-11)8-19-6-5-12-13(9-19)17-16(18-15(12)21)25(2,22)23/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,17,18,21).
What are the key properties of 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 365.41 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).