1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide

C33H29ClN4O6 — CID 46254578

IUPAC1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1
InChIInChI=1S/C33H29ClN4O6/c1-20-4-6-21(7-5-20)18-35-31(40)22-8-14-26-28(16-22)37(19-30(39)36-27-17-23(34)9-15-29(27)44-3)33(42)38(32(26)41)24-10-12-25(43-2)13-11-24/h4-17H,18-19H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyQLPYMCIVANOOPE-UHFFFAOYSA-N
MW613.07 g/mol
LogP4.70
Rot. Bonds9

About 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide

1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide (PubChem CID 46254578) has the molecular formula C33H29ClN4O6 and a molecular weight of 613.07 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide
PubChem CID46254578
Molecular FormulaC33H29ClN4O6
Molecular Weight613.07 g/mol
Exact Mass612.18
IUPAC Name1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1
InChIInChI=1S/C33H29ClN4O6/c1-20-4-6-21(7-5-20)18-35-31(40)22-8-14-26-28(16-22)37(19-30(39)36-27-17-23(34)9-15-29(27)44-3)33(42)38(32(26)41)24-10-12-25(43-2)13-11-24/h4-17H,18-19H2,1-3H3,(H,35,40)(H,36,39)
InChIKeyQLPYMCIVANOOPE-UHFFFAOYSA-N
XLogP4.70
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 46254602
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-[3-(4-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583
1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 46254592
2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 42811228
2-[2,4-dioxo-3-(3,4,5-trimethoxyphenyl)quinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 6621475
N-(5-chloro-2-methoxyphenyl)-2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 6617080
3-acetamido-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110764229
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41233512
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17197939
N-(5-chloro-2-methoxyphenyl)-2-[7-(4-methoxyphenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116124
N'-(5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2274078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide?
The IUPAC name of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide (CID 46254578) is 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide.
What is the SMILES notation for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide?
The canonical SMILES for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide is COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1.
What is the InChIKey of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide?
The InChIKey is QLPYMCIVANOOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O6/c1-20-4-6-21(7-5-20)18-35-31(40)22-8-14-26-28(16-22)37(19-30(39)36-27-17-23(34)9-15-29(27)44-3)33(42)38(32(26)41)24-10-12-25(43-2)13-11-24/h4-17H,18-19H2,1-3H3,(H,35,40)(H,36,39).
What are the key properties of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide?
1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide has a molecular weight of 613.07 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide is sourced from PubChem (CID 46254578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).