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

C22H23N3O4 — CID 135918368

IUPAC6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C22H23N3O4/c1-28-19-11-14(10-18(26)20(19)29-2)12-25-9-8-17-16(13-25)22(27)24-21(23-17)15-6-4-3-5-7-15/h3-7,10-11,26H,8-9,12-13H2,1-2H3,(H,23,24,27)
InChIKeySMFOAZFCGYXAAN-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.72
Rot. Bonds5

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

6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918368) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918368
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc(O)c1OC
InChIInChI=1S/C22H23N3O4/c1-28-19-11-14(10-18(26)20(19)29-2)12-25-9-8-17-16(13-25)22(27)24-21(23-17)15-6-4-3-5-7-15/h3-7,10-11,26H,8-9,12-13H2,1-2H3,(H,23,24,27)
InChIKeySMFOAZFCGYXAAN-UHFFFAOYSA-N
XLogP2.72
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-hydroxy-4-methoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919068
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918376
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918382
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918661
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331
6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918691
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051
2-[4-(trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958
6-[(2,5-dihydroxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917151

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918368) is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc(O)c1OC.
What is the InChIKey of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SMFOAZFCGYXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-19-11-14(10-18(26)20(19)29-2)12-25-9-8-17-16(13-25)22(27)24-21(23-17)15-6-4-3-5-7-15/h3-7,10-11,26H,8-9,12-13H2,1-2H3,(H,23,24,27).
What are the key properties of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).