methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate

C26H22ClN7O4 — CID 156898902

About methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate

methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 156898902) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
• PubChem CID: 156898902
• Molecular Formula: C26H22ClN7O4
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4c(N)cccc4o3)=NC2c2ccccc2Cl)c1
• InChI: InChI=1S/C26H22ClN7O4/c1-13-20(23(35)31-19-12-14(10-11-29-19)24(36)37-2)21(15-6-3-4-7-16(15)27)32-25(30-13)34-26-33-22-17(28)8-5-9-18(22)38-26/h3-12,21H,28H2,1-2H3,(H,29,31,35)(H2,30,32,33,34)
• InChIKey: KOZRNBZWOJROBD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 156.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate (CID 156898902) is methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4c(N)cccc4o3)=NC2c2ccccc2Cl)c1.

What is the InChIKey of methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate?

The InChIKey is KOZRNBZWOJROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-13-20(23(35)31-19-12-14(10-11-29-19)24(36)37-2)21(15-6-3-4-7-16(15)27)32-25(30-13)34-26-33-22-17(28)8-5-9-18(22)38-26/h3-12,21H,28H2,1-2H3,(H,29,31,35)(H2,30,32,33,34).

What are the key properties of methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate?

methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 531.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 156898902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).