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

C25H24ClFN8O2 — CID 156898842

About 2-[(7-amino-6-fluoro-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-6-fluoro-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 156898842) has the molecular formula C25H24ClFN8O2 and a molecular weight of 522.97 g/mol. Its IUPAC name is 2-[(7-amino-6-fluoro-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-6-fluoro-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: 156898842
• Molecular Formula: C25H24ClFN8O2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[(7-amino-6-fluoro-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(Nc2nc3ccc(F)c(N)c3o2)N1
• InChI: InChI=1S/C25H24ClFN8O2/c1-12-4-5-15(16(26)8-12)21-19(23(36)29-9-14-10-30-35(3)11-14)13(2)31-24(33-21)34-25-32-18-7-6-17(27)20(28)22(18)37-25/h4-8,10-11,21H,9,28H2,1-3H3,(H,29,36)(H2,31,32,33,34)
• InChIKey: QPSGQKPZSLFNCS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 135.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.95
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-6-fluoro-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-6-fluoro-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 156898842) is 2-[(7-amino-6-fluoro-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-6-fluoro-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-6-fluoro-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(Nc2nc3ccc(F)c(N)c3o2)N1.

What is the InChIKey of 2-[(7-amino-6-fluoro-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 QPSGQKPZSLFNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN8O2/c1-12-4-5-15(16(26)8-12)21-19(23(36)29-9-14-10-30-35(3)11-14)13(2)31-24(33-21)34-25-32-18-7-6-17(27)20(28)22(18)37-25/h4-8,10-11,21H,9,28H2,1-3H3,(H,29,36)(H2,31,32,33,34).

What are the key properties of 2-[(7-amino-6-fluoro-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-6-fluoro-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 522.97 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-6-fluoro-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 156898842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).