1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

C34H31ClN4O5 — CID 46254602

IUPAC1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1
InChIInChI=1S/C34H31ClN4O5/c1-3-22-9-13-26(14-10-22)39-33(42)27-15-11-24(32(41)36-18-17-23-7-5-4-6-8-23)19-29(27)38(34(39)43)21-31(40)37-28-20-25(35)12-16-30(28)44-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyYXNXPVUBFZEUMW-UHFFFAOYSA-N
MW611.10 g/mol
LogP4.99
Rot. Bonds10

About 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 46254602) has the molecular formula C34H31ClN4O5 and a molecular weight of 611.10 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
PubChem CID46254602
Molecular FormulaC34H31ClN4O5
Molecular Weight611.10 g/mol
Exact Mass610.20
IUPAC Name1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1
InChIInChI=1S/C34H31ClN4O5/c1-3-22-9-13-26(14-10-22)39-33(42)27-15-11-24(32(41)36-18-17-23-7-5-4-6-8-23)19-29(27)38(34(39)43)21-31(40)37-28-20-25(35)12-16-30(28)44-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyYXNXPVUBFZEUMW-UHFFFAOYSA-N
XLogP4.99
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.10
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide
CID 46254578
1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 46254592
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 46247897
N-(5-chloro-2-methoxyphenyl)-2-(1-ethyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 6617080
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 46247876
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 17197944
1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 98194424
ethyl 2-[[2-[2,4-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-7-(2-phenylethylcarbamoyl)quinazolin-1-yl]acetyl]amino]benzoate
CID 98209738
1-[2-(2-fluoroanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 22430102
2-(3-benzyl-6-chloro-2,4-dioxoquinazolin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22429536
2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 42811228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The IUPAC name of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 46254602) is 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The canonical SMILES for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is CCc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1.
What is the InChIKey of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The InChIKey is YXNXPVUBFZEUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O5/c1-3-22-9-13-26(14-10-22)39-33(42)27-15-11-24(32(41)36-18-17-23-7-5-4-6-8-23)19-29(27)38(34(39)43)21-31(40)37-28-20-25(35)12-16-30(28)44-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 611.10 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 46254602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).