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

C26H20ClFN6O4 — CID 156898694

About 2-[[4-(2-chloro-4-methylphenyl)-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-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898694) has the molecular formula C26H20ClFN6O4 and a molecular weight of 534.94 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-methylphenyl)-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-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898694
• Molecular Formula: C26H20ClFN6O4
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[[4-(2-chloro-4-methylphenyl)-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(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
• InChI: InChI=1S/C26H20ClFN6O4/c1-12-3-5-16(17(27)9-12)22-21(23(35)32-20-10-14(24(36)37)7-8-29-20)13(2)30-25(33-22)34-26-31-18-6-4-15(28)11-19(18)38-26/h3-11,22H,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34)
• InChIKey: KQMMSBOCVHJRSA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 141.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-methylphenyl)-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-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898694) is 2-[[4-(2-chloro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.

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

The InChIKey is KQMMSBOCVHJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O4/c1-12-3-5-16(17(27)9-12)22-21(23(35)32-20-10-14(24(36)37)7-8-29-20)13(2)30-25(33-22)34-26-31-18-6-4-15(28)11-19(18)38-26/h3-11,22H,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34).

What are the key properties of 2-[[4-(2-chloro-4-methylphenyl)-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-methylphenyl)-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 534.94 g/mol, XLogP of 5.05, 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-methylphenyl)-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 156898694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).