1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea

C31H36N6O — CID 69473453

IUPAC1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C31H36N6O/c1-37(2)29-26-15-9-10-16-27(26)34-30(36-29)33-25-19-17-22(18-20-25)21-32-31(38)35-28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,25,28H,17-21H2,1-2H3,(H2,32,35,38)(H,33,34,36)
InChIKeyQFQIHQDRYZJDHU-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.76
Rot. Bonds8

About 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea

1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (PubChem CID 69473453) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
PubChem CID69473453
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C31H36N6O/c1-37(2)29-26-15-9-10-16-27(26)34-30(36-29)33-25-19-17-22(18-20-25)21-32-31(38)35-28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,25,28H,17-21H2,1-2H3,(H2,32,35,38)(H,33,34,36)
InChIKeyQFQIHQDRYZJDHU-UHFFFAOYSA-N
XLogP5.76
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Benzyl-2-phenyl-4-quinazolinamine
CID 780643
N2,N4-Dibenzylquinazoline-2,4-diamine
CID 676352
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
NSC 23766 trihydrochloride
CID 16759159
Importazole
CID 2949965
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine
CID 409805
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
1-{(E)-amino[(4,6-dimethylquinazolin-2-yl)amino]methylidene}-3-cyclohexylurea
CID 135543905
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
Quinazoline, 2,4-dianilino-
CID 213847
1-{(E)-amino[(4-methylquinazolin-2-yl)amino]methylidene}-3-cyclohexylurea
CID 135526883
1-[2-(Dimethylamino)quinolin-4-yl]-3-phenylurea
CID 2824465

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The IUPAC name of 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (CID 69473453) is 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is CN(C)c1nc(NC2CCC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The InChIKey is QFQIHQDRYZJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-37(2)29-26-15-9-10-16-27(26)34-30(36-29)33-25-19-17-22(18-20-25)21-32-31(38)35-28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,25,28H,17-21H2,1-2H3,(H2,32,35,38)(H,33,34,36).
What are the key properties of 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea has a molecular weight of 508.67 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is sourced from PubChem (CID 69473453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).