1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

C32H27BrN4O5 — CID 46254592

IUPAC1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C32H27BrN4O5/c1-42-26-14-12-25(13-15-26)37-31(40)27-16-7-22(30(39)34-18-17-21-5-3-2-4-6-21)19-28(27)36(32(37)41)20-29(38)35-24-10-8-23(33)9-11-24/h2-16,19H,17-18,20H2,1H3,(H,34,39)(H,35,38)
InChIKeyDYMIPSOYLIIWRP-UHFFFAOYSA-N
MW627.50 g/mol
LogP4.53
Rot. Bonds9

About 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 46254592) has the molecular formula C32H27BrN4O5 and a molecular weight of 627.50 g/mol. Its IUPAC name is 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
PubChem CID46254592
Molecular FormulaC32H27BrN4O5
Molecular Weight627.50 g/mol
Exact Mass626.12
IUPAC Name1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
SMILESCOc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C32H27BrN4O5/c1-42-26-14-12-25(13-15-26)37-31(40)27-16-7-22(30(39)34-18-17-21-5-3-2-4-6-21)19-28(27)36(32(37)41)20-29(38)35-24-10-8-23(33)9-11-24/h2-16,19H,17-18,20H2,1H3,(H,34,39)(H,35,38)
InChIKeyDYMIPSOYLIIWRP-UHFFFAOYSA-N
XLogP4.53
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583
3-(furan-2-ylmethyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
CID 20857253
1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2,4-dioxoquinazoline-7-carboxamide
CID 46254578
2-[4-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762552
2-[6,7-dimethoxy-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423598
methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 50763335
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 17147912
2-[3-(3-chlorophenyl)-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17197939
2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
CID 50762495
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The IUPAC name of 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 46254592) is 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The canonical SMILES for 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is COc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
The InChIKey is DYMIPSOYLIIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O5/c1-42-26-14-12-25(13-15-26)37-31(40)27-16-7-22(30(39)34-18-17-21-5-3-2-4-6-21)19-28(27)36(32(37)41)20-29(38)35-24-10-8-23(33)9-11-24/h2-16,19H,17-18,20H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?
1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 627.50 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 46254592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).