3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide

C25H23BrN4O2 — CID 55987816

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide
SMILESCC(Nc1ccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1)c1ccccc1
InChIInChI=1S/C25H23BrN4O2/c1-17(18-5-3-2-4-6-18)28-20-8-10-21(11-9-20)29-24(31)13-14-30-16-27-23-12-7-19(26)15-22(23)25(30)32/h2-12,15-17,28H,13-14H2,1H3,(H,29,31)
InChIKeySRJUFWFBRRANPS-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.36
Rot. Bonds7

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide (PubChem CID 55987816) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide
PubChem CID55987816
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide
SMILESCC(Nc1ccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1)c1ccccc1
InChIInChI=1S/C25H23BrN4O2/c1-17(18-5-3-2-4-6-18)28-20-8-10-21(11-9-20)29-24(31)13-14-30-16-27-23-12-7-19(26)15-22(23)25(30)32/h2-12,15-17,28H,13-14H2,1H3,(H,29,31)
InChIKeySRJUFWFBRRANPS-UHFFFAOYSA-N
XLogP5.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-methyl-1-phenylbutyl)propanamide
CID 24684081
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 24589483
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-fluorophenyl)propanamide
CID 34745509
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 31158415
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 24621684
N-(2-benzylphenyl)-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 30288435
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7488140

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide (CID 55987816) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide is CC(Nc1ccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1)c1ccccc1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide?
The InChIKey is SRJUFWFBRRANPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c1-17(18-5-3-2-4-6-18)28-20-8-10-21(11-9-20)29-24(31)13-14-30-16-27-23-12-7-19(26)15-22(23)25(30)32/h2-12,15-17,28H,13-14H2,1H3,(H,29,31).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide has a molecular weight of 491.39 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide is sourced from PubChem (CID 55987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).