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

C25H17ClF2N6O4 — CID 155801532

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

2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 155801532) has the molecular formula C25H17ClF2N6O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-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-chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 155801532
• Molecular Formula: C25H17ClF2N6O4
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.10
• IUPAC Name: 2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-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(c2ccc(F)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
• InChI: InChI=1S/C25H17ClF2N6O4/c1-11-20(22(35)32-19-8-12(23(36)37)6-7-29-19)21(15-4-2-13(27)9-16(15)26)33-24(30-11)34-25-31-17-5-3-14(28)10-18(17)38-25/h2-10,21H,1H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34)
• InChIKey: ILNGMPHJYGRKBF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 141.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-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-chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 155801532) is 2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-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-chloro-4-fluorophenyl)-2-[(6-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-chloro-4-fluorophenyl)-2-[(6-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(c2ccc(F)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.

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

The InChIKey is ILNGMPHJYGRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N6O4/c1-11-20(22(35)32-19-8-12(23(36)37)6-7-29-19)21(15-4-2-13(27)9-16(15)26)33-24(30-11)34-25-31-17-5-3-14(28)10-18(17)38-25/h2-10,21H,1H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34).

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

2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 538.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155801532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).