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

C19H23N3O3 — CID 135772124

IUPAC6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(Cc3cccc(OC)c3)[nH]c(=O)c2C1
InChIInChI=1S/C19H23N3O3/c1-3-5-18(23)22-9-8-16-15(12-22)19(24)21-17(20-16)11-13-6-4-7-14(10-13)25-2/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,20,21,24)
InChIKeyVXNCGFYSXUAUCX-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.05
Rot. Bonds5

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

6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135772124) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135772124
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCC(=O)N1CCc2nc(Cc3cccc(OC)c3)[nH]c(=O)c2C1
InChIInChI=1S/C19H23N3O3/c1-3-5-18(23)22-9-8-16-15(12-22)19(24)21-17(20-16)11-13-6-4-7-14(10-13)25-2/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,20,21,24)
InChIKeyVXNCGFYSXUAUCX-UHFFFAOYSA-N
XLogP2.05
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 135543299
6-(2-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622498
2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816617
[(2R)-2-hydroxy-3-[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propyl] butanoate
CID 135619306
6-(2-hydroxypropyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135540683
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
N-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135575602
1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one
CID 42784902
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631
N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135460166
3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42784908

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135772124) is 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCC(=O)N1CCc2nc(Cc3cccc(OC)c3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VXNCGFYSXUAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-5-18(23)22-9-8-16-15(12-22)19(24)21-17(20-16)11-13-6-4-7-14(10-13)25-2/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,20,21,24).
What are the key properties of 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 341.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135772124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).