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

C25H25ClN8O2 — CID 156898628

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

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898628) has the molecular formula C25H25ClN8O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 156898628
• Molecular Formula: C25H25ClN8O2
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
• InChI: InChI=1S/C25H25ClN8O2/c1-13-7-8-16(17(26)9-13)21-20(23(35)28-10-15-11-29-34(3)12-15)14(2)30-24(32-21)33-25-31-19-6-4-5-18(27)22(19)36-25/h4-9,11-12,21H,10,27H2,1-3H3,(H,28,35)(H2,30,31,32,33)
• InChIKey: KTJLSJPIOOTQQU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 135.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.81
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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide (CID 156898628) is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1.

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

The InChIKey is KTJLSJPIOOTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O2/c1-13-7-8-16(17(26)9-13)21-20(23(35)28-10-15-11-29-34(3)12-15)14(2)30-24(32-21)33-25-31-19-6-4-5-18(27)22(19)36-25/h4-9,11-12,21H,10,27H2,1-3H3,(H,28,35)(H2,30,31,32,33).

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

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 3.81, 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-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).