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

C24H33ClN6O — CID 23026617

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

1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (PubChem CID 23026617) has the molecular formula C24H33ClN6O and a molecular weight of 457.02 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• PubChem CID: 23026617
• Molecular Formula: C24H33ClN6O
• Molecular Weight: 457.02 g/mol
• Exact Mass: 456.24
• IUPAC Name: 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
• SMILES: Cc1c(Cl)cccc1NC(=O)NC1CCC(Nc2nc3c(c(N(C)C)n2)CCCC3)CC1
• InChI: InChI=1S/C24H33ClN6O/c1-15-19(25)8-6-10-20(15)29-24(32)27-17-13-11-16(12-14-17)26-23-28-21-9-5-4-7-18(21)22(30-23)31(2)3/h6,8,10,16-17H,4-5,7,9,11-14H2,1-3H3,(H,26,28,30)(H2,27,29,32)
• InChIKey: LLNPWWVGAJMJKA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.02
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (CID 23026617) is 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

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

The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is Cc1c(Cl)cccc1NC(=O)NC1CCC(Nc2nc3c(c(N(C)C)n2)CCCC3)CC1.

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

The InChIKey is LLNPWWVGAJMJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O/c1-15-19(25)8-6-10-20(15)29-24(32)27-17-13-11-16(12-14-17)26-23-28-21-9-5-4-7-18(21)22(30-23)31(2)3/h6,8,10,16-17H,4-5,7,9,11-14H2,1-3H3,(H,26,28,30)(H2,27,29,32).

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

1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 457.02 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23026617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).