6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one

C16H19ClN4O3 — CID 91334565

IUPAC6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one
SMILESCN(C)N1C(=O)C2CN(C(=O)c3ccc(Cl)cc3)CCC2=NC1O
InChIInChI=1S/C16H19ClN4O3/c1-19(2)21-15(23)12-9-20(8-7-13(12)18-16(21)24)14(22)10-3-5-11(17)6-4-10/h3-6,12,16,24H,7-9H2,1-2H3
InChIKeyRJYUYKWLBYZYJS-UHFFFAOYSA-N
MW350.81 g/mol
LogP0.84
Rot. Bonds2

About 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 91334565) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID91334565
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one
SMILESCN(C)N1C(=O)C2CN(C(=O)c3ccc(Cl)cc3)CCC2=NC1O
InChIInChI=1S/C16H19ClN4O3/c1-19(2)21-15(23)12-9-20(8-7-13(12)18-16(21)24)14(22)10-3-5-11(17)6-4-10/h3-6,12,16,24H,7-9H2,1-2H3
InChIKeyRJYUYKWLBYZYJS-UHFFFAOYSA-N
XLogP0.84
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 98414723
(4-chlorophenyl)-[(2S)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]methanone
CID 26407031
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
CID 99882867
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one (CID 91334565) is 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one is CN(C)N1C(=O)C2CN(C(=O)c3ccc(Cl)cc3)CCC2=NC1O.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RJYUYKWLBYZYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-19(2)21-15(23)12-9-20(8-7-13(12)18-16(21)24)14(22)10-3-5-11(17)6-4-10/h3-6,12,16,24H,7-9H2,1-2H3.
What are the key properties of 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 350.81 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 91334565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).