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

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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).