4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid

C31H25BrN4O4 — CID 140638646

IUPAC4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid
SMILESCC(Nc1ncnc2c(C(=O)O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C31H25BrN4O4/c1-19(22-8-5-9-24(14-22)36-30(37)21-10-12-23(32)13-11-21)35-29-26-15-25(40-17-20-6-3-2-4-7-20)16-27(31(38)39)28(26)33-18-34-29/h2-16,18-19H,17H2,1H3,(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyOQLIIEDMXCDTFB-UHFFFAOYSA-N
MW597.47 g/mol
LogP7.09
Rot. Bonds9

About 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid

4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid (PubChem CID 140638646) has the molecular formula C31H25BrN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid
PubChem CID140638646
Molecular FormulaC31H25BrN4O4
Molecular Weight597.47 g/mol
Exact Mass596.11
IUPAC Name4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid
SMILESCC(Nc1ncnc2c(C(=O)O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C31H25BrN4O4/c1-19(22-8-5-9-24(14-22)36-30(37)21-10-12-23(32)13-11-21)35-29-26-15-25(40-17-20-6-3-2-4-7-20)16-27(31(38)39)28(26)33-18-34-29/h2-16,18-19H,17H2,1H3,(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyOQLIIEDMXCDTFB-UHFFFAOYSA-N
XLogP7.09
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid?
The IUPAC name of 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid (CID 140638646) is 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid?
The canonical SMILES for 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid is CC(Nc1ncnc2c(C(=O)O)cc(OCc3ccccc3)cc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid?
The InChIKey is OQLIIEDMXCDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4O4/c1-19(22-8-5-9-24(14-22)36-30(37)21-10-12-23(32)13-11-21)35-29-26-15-25(40-17-20-6-3-2-4-7-20)16-27(31(38)39)28(26)33-18-34-29/h2-16,18-19H,17H2,1H3,(H,36,37)(H,38,39)(H,33,34,35).
What are the key properties of 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid?
4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid has a molecular weight of 597.47 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(4-bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid is sourced from PubChem (CID 140638646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).