1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea

C25H33N7O — CID 174503871

IUPAC1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CN(C(N)=O)c3ccc(C#N)cc3)CC2)nc2c1CCCC2
InChIInChI=1S/C25H33N7O/c1-31(2)23-21-5-3-4-6-22(21)29-25(30-23)28-19-11-7-18(8-12-19)16-32(24(27)33)20-13-9-17(15-26)10-14-20/h9-10,13-14,18-19H,3-8,11-12,16H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyGWVCLNYRZBXKRG-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea

1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea (PubChem CID 174503871) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea
PubChem CID174503871
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea
SMILESCN(C)c1nc(NC2CCC(CN(C(N)=O)c3ccc(C#N)cc3)CC2)nc2c1CCCC2
InChIInChI=1S/C25H33N7O/c1-31(2)23-21-5-3-4-6-22(21)29-25(30-23)28-19-11-7-18(8-12-19)16-32(24(27)33)20-13-9-17(15-26)10-14-20/h9-10,13-14,18-19H,3-8,11-12,16H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyGWVCLNYRZBXKRG-UHFFFAOYSA-N
XLogP3.85
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea (CID 174503871) is 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea is CN(C)c1nc(NC2CCC(CN(C(N)=O)c3ccc(C#N)cc3)CC2)nc2c1CCCC2.
What is the InChIKey of 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea?
The InChIKey is GWVCLNYRZBXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-31(2)23-21-5-3-4-6-22(21)29-25(30-23)28-19-11-7-18(8-12-19)16-32(24(27)33)20-13-9-17(15-26)10-14-20/h9-10,13-14,18-19H,3-8,11-12,16H2,1-2H3,(H2,27,33)(H,28,29,30).
What are the key properties of 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea?
1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea has a molecular weight of 447.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea is sourced from PubChem (CID 174503871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).