2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

C24H23ClN8O2 — CID 156898864

About 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898864) has the molecular formula C24H23ClN8O2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 156898864
• Molecular Formula: C24H23ClN8O2
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
• InChI: InChI=1S/C24H23ClN8O2/c1-13-19(22(34)27-10-14-11-28-33(2)12-14)20(15-6-3-4-7-16(15)25)31-23(29-13)32-24-30-18-9-5-8-17(26)21(18)35-24/h3-9,11-12,20H,10,26H2,1-2H3,(H,27,34)(H2,29,30,31,32)
• InChIKey: LRDZZIDQNPGSMQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 135.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (CID 156898864) is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1.

What is the InChIKey of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?

The InChIKey is LRDZZIDQNPGSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O2/c1-13-19(22(34)27-10-14-11-28-33(2)12-14)20(15-6-3-4-7-16(15)25)31-23(29-13)32-24-30-18-9-5-8-17(26)21(18)35-24/h3-9,11-12,20H,10,26H2,1-2H3,(H,27,34)(H2,29,30,31,32).

What are the key properties of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide?

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).