1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea

C27H27BrN4O2 — CID 42719803

IUPAC1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
SMILESCCc1ccc(NC(=O)N(C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN4O2/c1-4-18-10-14-20(15-11-18)29-27(34)31(3)24(5-2)25-30-23-9-7-6-8-22(23)26(33)32(25)21-16-12-19(28)13-17-21/h6-17,24H,4-5H2,1-3H3,(H,29,34)
InChIKeyRMDHCSNZZOIYGY-UHFFFAOYSA-N
MW519.44 g/mol
LogP6.33
Rot. Bonds6

About 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea (PubChem CID 42719803) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
PubChem CID42719803
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC Name1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
SMILESCCc1ccc(NC(=O)N(C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN4O2/c1-4-18-10-14-20(15-11-18)29-27(34)31(3)24(5-2)25-30-23-9-7-6-8-22(23)26(33)32(25)21-16-12-19(28)13-17-21/h6-17,24H,4-5H2,1-3H3,(H,29,34)
InChIKeyRMDHCSNZZOIYGY-UHFFFAOYSA-N
XLogP6.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-(2-methylphenyl)urea
CID 42719804
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566
3-(4-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 4690566
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
CID 42719856
1-butyl-3-(4-ethylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715572
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
3-bromo-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716248
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 42657564
N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-2-methylpropanamide
CID 42722923
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
CID 3988443

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea?
The IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea (CID 42719803) is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea.
What is the SMILES notation for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea?
The canonical SMILES for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea is CCc1ccc(NC(=O)N(C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea?
The InChIKey is RMDHCSNZZOIYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-4-18-10-14-20(15-11-18)29-27(34)31(3)24(5-2)25-30-23-9-7-6-8-22(23)26(33)32(25)21-16-12-19(28)13-17-21/h6-17,24H,4-5H2,1-3H3,(H,29,34).
What are the key properties of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea?
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea has a molecular weight of 519.44 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea is sourced from PubChem (CID 42719803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).