1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea

C26H33BrN4O2 — CID 42719856

IUPAC1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C26H33BrN4O2/c1-7-22(30(16-17(2)3)25(33)29-26(4,5)6)23-28-21-11-9-8-10-20(21)24(32)31(23)19-14-12-18(27)13-15-19/h8-15,17,22H,7,16H2,1-6H3,(H,29,33)
InChIKeyQNKLLWQROZXMQH-UHFFFAOYSA-N
MW513.48 g/mol
LogP6.07
Rot. Bonds6

About 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea (PubChem CID 42719856) has the molecular formula C26H33BrN4O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
PubChem CID42719856
Molecular FormulaC26H33BrN4O2
Molecular Weight513.48 g/mol
Exact Mass512.18
IUPAC Name1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C26H33BrN4O2/c1-7-22(30(16-17(2)3)25(33)29-26(4,5)6)23-28-21-11-9-8-10-20(21)24(32)31(23)19-14-12-18(27)13-15-19/h8-15,17,22H,7,16H2,1-6H3,(H,29,33)
InChIKeyQNKLLWQROZXMQH-UHFFFAOYSA-N
XLogP6.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea with MolForge

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Related Compounds

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-ethylurea
CID 42719823
3-tert-butyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718843
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-(2-methylphenyl)urea
CID 42719804
3-(4-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 4690566
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42716709
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)benzamide
CID 42717218
3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
3-tert-butyl-1-ethyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42711191
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
CID 42719803
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopentanecarboxamide
CID 42719818

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea?
The IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea (CID 42719856) is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)N(CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea?
The InChIKey is QNKLLWQROZXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O2/c1-7-22(30(16-17(2)3)25(33)29-26(4,5)6)23-28-21-11-9-8-10-20(21)24(32)31(23)19-14-12-18(27)13-15-19/h8-15,17,22H,7,16H2,1-6H3,(H,29,33).
What are the key properties of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea?
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-tert-butyl-1-(2-methylpropyl)urea has a molecular weight of 513.48 g/mol, XLogP of 6.07, 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-tert-butyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 42719856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).