3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea

C27H26BrClN4O2 — CID 42720263

IUPAC3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C)N(CC)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H26BrClN4O2/c1-4-23(32(5-2)27(35)30-20-13-10-18(28)11-14-20)25-31-22-9-7-6-8-21(22)26(34)33(25)24-15-12-19(29)16-17(24)3/h6-16,23H,4-5H2,1-3H3,(H,30,35)
InChIKeyRSNULYXYVVIGJH-UHFFFAOYSA-N
MW553.89 g/mol
LogP7.12
Rot. Bonds6

About 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea

3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea (PubChem CID 42720263) has the molecular formula C27H26BrClN4O2 and a molecular weight of 553.89 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
PubChem CID42720263
Molecular FormulaC27H26BrClN4O2
Molecular Weight553.89 g/mol
Exact Mass552.09
IUPAC Name3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C)N(CC)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H26BrClN4O2/c1-4-23(32(5-2)27(35)30-20-13-10-18(28)11-14-20)25-31-22-9-7-6-8-21(22)26(34)33(25)24-15-12-19(29)16-17(24)3/h6-16,23H,4-5H2,1-3H3,(H,30,35)
InChIKeyRSNULYXYVVIGJH-UHFFFAOYSA-N
XLogP7.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.89
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42720303
3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42722815
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42720251
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(4-methylphenyl)urea
CID 5031532
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42716809
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
CID 42719884
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 3894886
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42723164
1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
CID 42721167

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea?
The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea (CID 42720263) is 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C)N(CC)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea?
The InChIKey is RSNULYXYVVIGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O2/c1-4-23(32(5-2)27(35)30-20-13-10-18(28)11-14-20)25-31-22-9-7-6-8-21(22)26(34)33(25)24-15-12-19(29)16-17(24)3/h6-16,23H,4-5H2,1-3H3,(H,30,35).
What are the key properties of 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea?
3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea has a molecular weight of 553.89 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea is sourced from PubChem (CID 42720263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).