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

C30H22ClFN8O4 — CID 156898803

About 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898803) has the molecular formula C30H22ClFN8O4 and a molecular weight of 613.01 g/mol. Its IUPAC name is 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898803
• Molecular Formula: C30H22ClFN8O4
• Molecular Weight: 613.01 g/mol
• Exact Mass: 612.14
• IUPAC Name: 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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(-c3cnc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
• InChI: InChI=1S/C30H22ClFN8O4/c1-14-25(27(41)38-24-10-17(28(42)43)7-8-33-24)26(20-5-3-16(9-21(20)31)18-12-34-15(2)35-13-18)39-29(36-14)40-30-37-22-6-4-19(32)11-23(22)44-30/h3-13,26H,1-2H3,(H,42,43)(H,33,38,41)(H2,36,37,39,40)
• InChIKey: MBOMMOKDDGLBNX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.01
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898803) is 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-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(-c3cnc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.

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

The InChIKey is MBOMMOKDDGLBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN8O4/c1-14-25(27(41)38-24-10-17(28(42)43)7-8-33-24)26(20-5-3-16(9-21(20)31)18-12-34-15(2)35-13-18)39-29(36-14)40-30-37-22-6-4-19(32)11-23(22)44-30/h3-13,26H,1-2H3,(H,42,43)(H,33,38,41)(H2,36,37,39,40).

What are the key properties of 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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-(2-methylpyrimidin-5-yl)phenyl]-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 613.01 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-4-(2-methylpyrimidin-5-yl)phenyl]-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 156898803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).