2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C25H18ClFN6O4 — CID 156898993

About 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898993) has the molecular formula C25H18ClFN6O4 and a molecular weight of 520.91 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898993
• Molecular Formula: C25H18ClFN6O4
• Molecular Weight: 520.91 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• SMILES: CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(F)c3o2)N1
• InChI: InChI=1S/C25H18ClFN6O4/c1-12-19(22(34)31-18-11-13(23(35)36)9-10-28-18)20(14-5-2-3-6-15(14)26)32-24(29-12)33-25-30-17-8-4-7-16(27)21(17)37-25/h2-11,20H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)
• InChIKey: XDFORELICOOVIV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 141.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.91
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898993) is 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(F)c3o2)N1.

What is the InChIKey of 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The InChIKey is XDFORELICOOVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6O4/c1-12-19(22(34)31-18-11-13(23(35)36)9-10-28-18)20(14-5-2-3-6-15(14)26)32-24(29-12)33-25-30-17-8-4-7-16(27)21(17)37-25/h2-11,20H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33).

What are the key properties of 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 520.91 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorophenyl)-2-[(7-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).