1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

C24H32Cl2N6O — CID 23027099

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (PubChem CID 23027099) has the molecular formula C24H32Cl2N6O and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• PubChem CID: 23027099
• Molecular Formula: C24H32Cl2N6O
• Molecular Weight: 491.47 g/mol
• Exact Mass: 490.20
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• SMILES: CN(C)c1nc(NC2CCC(NC(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc2c1CCCC2
• InChI: InChI=1S/C24H32Cl2N6O/c1-32(2)22-18-5-3-4-6-21(18)30-23(31-22)28-16-8-10-17(11-9-16)29-24(33)27-14-15-7-12-19(25)20(26)13-15/h7,12-13,16-17H,3-6,8-11,14H2,1-2H3,(H2,27,29,33)(H,28,30,31)
• InChIKey: JQSLQQOPPXMXEE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (CID 23027099) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is CN(C)c1nc(NC2CCC(NC(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc2c1CCCC2.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

The InChIKey is JQSLQQOPPXMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N6O/c1-32(2)22-18-5-3-4-6-21(18)30-23(31-22)28-16-8-10-17(11-9-16)29-24(33)27-14-15-7-12-19(25)20(26)13-15/h7,12-13,16-17H,3-6,8-11,14H2,1-2H3,(H2,27,29,33)(H,28,30,31).

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?

1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 491.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23027099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).