2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate

C20H18BrClN4O2 — CID 18877576

IUPAC2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate
SMILESCC(C)COC(=O)N/N=C/c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIInChI=1S/C20H18BrClN4O2/c1-12(2)11-28-20(27)26-23-10-18-24-17-8-7-13(21)9-15(17)19(25-18)14-5-3-4-6-16(14)22/h3-10,12H,11H2,1-2H3,(H,26,27)/b23-10+
InChIKeyDVWHTEVTTIIMIP-AUEPDCJTSA-N
MW461.75 g/mol
LogP5.43
Rot. Bonds5

About 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate

2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate (PubChem CID 18877576) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate
PubChem CID18877576
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate
SMILESCC(C)COC(=O)N/N=C/c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIInChI=1S/C20H18BrClN4O2/c1-12(2)11-28-20(27)26-23-10-18-24-17-8-7-13(21)9-15(17)19(25-18)14-5-3-4-6-16(14)22/h3-10,12H,11H2,1-2H3,(H,26,27)/b23-10+
InChIKeyDVWHTEVTTIIMIP-AUEPDCJTSA-N
XLogP5.43
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.75
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]acetohydrazide
CID 4535582
N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide
CID 5034881
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
(NE)-N-[(6-bromo-4-phenylquinazolin-2-yl)methylidene]hydroxylamine
CID 135570543
2-(2-chlorophenyl)-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527048
methyl 6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxylate
CID 121005439
[(4-bromo-2-chlorophenyl)methylideneamino]urea
CID 137318192
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 6248355
6-bromo-2-(2-chlorophenyl)-N-methylquinazolin-4-amine
CID 64981527
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
CID 6138931
6-bromo-2-(2-chlorophenyl)quinazolin-4-amine
CID 64983536

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate?
The IUPAC name of 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate (CID 18877576) is 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate?
The canonical SMILES for 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate is CC(C)COC(=O)N/N=C/c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1.
What is the InChIKey of 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate?
The InChIKey is DVWHTEVTTIIMIP-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c1-12(2)11-28-20(27)26-23-10-18-24-17-8-7-13(21)9-15(17)19(25-18)14-5-3-4-6-16(14)22/h3-10,12H,11H2,1-2H3,(H,26,27)/b23-10+.
What are the key properties of 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate?
2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate has a molecular weight of 461.75 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(E)-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]methylideneamino]carbamate is sourced from PubChem (CID 18877576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).