1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea

C34H27BrN4O2 — CID 42716115

IUPAC1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C34H27BrN4O2/c1-23(32-36-31-16-8-7-15-29(31)33(40)39(32)27-20-18-26(35)19-21-27)38(22-24-10-3-2-4-11-24)34(41)37-30-17-9-13-25-12-5-6-14-28(25)30/h2-21,23H,22H2,1H3,(H,37,41)
InChIKeyDQJVIIZNTYECPR-UHFFFAOYSA-N
MW603.52 g/mol
LogP8.10
Rot. Bonds6

About 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea

1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea (PubChem CID 42716115) has the molecular formula C34H27BrN4O2 and a molecular weight of 603.52 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea
PubChem CID42716115
Molecular FormulaC34H27BrN4O2
Molecular Weight603.52 g/mol
Exact Mass602.13
IUPAC Name1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C34H27BrN4O2/c1-23(32-36-31-16-8-7-15-29(31)33(40)39(32)27-20-18-26(35)19-21-27)38(22-24-10-3-2-4-11-24)34(41)37-30-17-9-13-25-12-5-6-14-28(25)30/h2-21,23H,22H2,1H3,(H,37,41)
InChIKeyDQJVIIZNTYECPR-UHFFFAOYSA-N
XLogP8.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]naphthalene-1-carboxamide
CID 42715988
1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea
CID 3893628
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 42715840
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,3-dichlorophenyl)-1-hexylurea
CID 4538880
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 3274499
3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42719714
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
CID 42721895
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-(2-methylphenyl)urea
CID 42719804
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
CID 3903105
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea (CID 42716115) is 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea is CC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea?
The InChIKey is DQJVIIZNTYECPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O2/c1-23(32-36-31-16-8-7-15-29(31)33(40)39(32)27-20-18-26(35)19-21-27)38(22-24-10-3-2-4-11-24)34(41)37-30-17-9-13-25-12-5-6-14-28(25)30/h2-21,23H,22H2,1H3,(H,37,41).
What are the key properties of 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea?
1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea has a molecular weight of 603.52 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 42716115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).