N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide

C32H31ClN4O4 — CID 46247597

IUPACN-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C32H31ClN4O4/c1-22-13-14-27(26(33)20-22)34-29(38)21-37-28-11-6-5-10-25(28)31(40)36(32(37)41)17-7-12-30(39)35-18-15-24(16-19-35)23-8-3-2-4-9-23/h2-6,8-11,13-15,20H,7,12,16-19,21H2,1H3,(H,34,38)
InChIKeyNGMHCVARWRXQQW-UHFFFAOYSA-N
MW571.08 g/mol
LogP4.86
Rot. Bonds8

About N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide

N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide (PubChem CID 46247597) has the molecular formula C32H31ClN4O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide
PubChem CID46247597
Molecular FormulaC32H31ClN4O4
Molecular Weight571.08 g/mol
Exact Mass570.20
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C32H31ClN4O4/c1-22-13-14-27(26(33)20-22)34-29(38)21-37-28-11-6-5-10-25(28)31(40)36(32(37)41)17-7-12-30(39)35-18-15-24(16-19-35)23-8-3-2-4-9-23/h2-6,8-11,13-15,20H,7,12,16-19,21H2,1H3,(H,34,38)
InChIKeyNGMHCVARWRXQQW-UHFFFAOYSA-N
XLogP4.86
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide
CID 46247598
N-(2-chloro-4-methylphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502262
2-(3-butyl-2,4-dioxoquinazolin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 45030658
N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429771
1-[(2-fluorophenyl)methyl]-3-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]quinazoline-2,4-dione
CID 46247517
N-(2-chloro-4-methylphenyl)-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346696
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
5-[1-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763135
5-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50763049
4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide
CID 155322951
N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429770
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 46247660

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide (CID 46247597) is N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c3ccccc32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide?
The InChIKey is NGMHCVARWRXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O4/c1-22-13-14-27(26(33)20-22)34-29(38)21-37-28-11-6-5-10-25(28)31(40)36(32(37)41)17-7-12-30(39)35-18-15-24(16-19-35)23-8-3-2-4-9-23/h2-6,8-11,13-15,20H,7,12,16-19,21H2,1H3,(H,34,38).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide has a molecular weight of 571.08 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[2,4-dioxo-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazolin-1-yl]acetamide is sourced from PubChem (CID 46247597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).