3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

C28H31ClN6O2 — CID 142229855

About 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142229855) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 142229855
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C28H31ClN6O2/c1-17-24(25(34-37-17)20-8-4-6-10-22(20)29)27(36)31-19-14-12-18(13-15-19)16-30-28-32-23-11-7-5-9-21(23)26(33-28)35(2)3/h4-11,18-19H,12-16H2,1-3H3,(H,31,36)(H,30,32,33)
• InChIKey: CQXVJGVDHXNPGF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 142229855) is 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is CQXVJGVDHXNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-17-24(25(34-37-17)20-8-4-6-10-22(20)29)27(36)31-19-14-12-18(13-15-19)16-30-28-32-23-11-7-5-9-21(23)26(33-28)35(2)3/h4-11,18-19H,12-16H2,1-3H3,(H,31,36)(H,30,32,33).

What are the key properties of 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).