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

C26H20ClFN6O5 — CID 156898622

About 2-[[4-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898622) has the molecular formula C26H20ClFN6O5 and a molecular weight of 550.93 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898622
• Molecular Formula: C26H20ClFN6O5
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[[4-(2-chloro-4-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• SMILES: COc1ccc(C2N=C(Nc3nc4ccc(F)cc4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
• InChI: InChI=1S/C26H20ClFN6O5/c1-12-21(23(35)32-20-9-13(24(36)37)7-8-29-20)22(16-5-4-15(38-2)11-17(16)27)33-25(30-12)34-26-31-18-6-3-14(28)10-19(18)39-26/h3-11,22H,1-2H3,(H,36,37)(H,29,32,35)(H2,30,31,33,34)
• InChIKey: XUONSJTXSNHQQV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 150.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898622) is 2-[[4-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is COc1ccc(C2N=C(Nc3nc4ccc(F)cc4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1.

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

The InChIKey is XUONSJTXSNHQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O5/c1-12-21(23(35)32-20-9-13(24(36)37)7-8-29-20)22(16-5-4-15(38-2)11-17(16)27)33-25(30-12)34-26-31-18-6-3-14(28)10-19(18)39-26/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-methoxyphenyl)-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-methoxyphenyl)-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 550.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chloro-4-methoxyphenyl)-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 156898622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).