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

C25H31ClN6O — CID 68957723

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

1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (PubChem CID 68957723) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
• PubChem CID: 68957723
• Molecular Formula: C25H31ClN6O
• Molecular Weight: 467.02 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
• SMILES: Cc1cc(Cl)ccc1NC(=O)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C25H31ClN6O/c1-16-14-18(26)10-13-21(16)30-25(33)27-15-17-8-11-19(12-9-17)28-24-29-22-7-5-4-6-20(22)23(31-24)32(2)3/h4-7,10,13-14,17,19H,8-9,11-12,15H2,1-3H3,(H2,27,30,33)(H,28,29,31)
• InChIKey: VMKLHRRNRTZWQR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.02
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?

The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea (CID 68957723) is 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea.

What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?

The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is Cc1cc(Cl)ccc1NC(=O)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.

What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?

The InChIKey is VMKLHRRNRTZWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-16-14-18(26)10-13-21(16)30-25(33)27-15-17-8-11-19(12-9-17)28-24-29-22-7-5-4-6-20(22)23(31-24)32(2)3/h4-7,10,13-14,17,19H,8-9,11-12,15H2,1-3H3,(H2,27,30,33)(H,28,29,31).

What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea?

1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea has a molecular weight of 467.02 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea is sourced from PubChem (CID 68957723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).