2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C25H20ClN7O4 — CID 156898801

About 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898801) has the molecular formula C25H20ClN7O4 and a molecular weight of 517.93 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 156898801
• Molecular Formula: C25H20ClN7O4
• Molecular Weight: 517.93 g/mol
• Exact Mass: 517.13
• IUPAC Name: 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-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(Nc2nc3cnccc3o2)N1
• InChI: InChI=1S/C25H20ClN7O4/c1-12-3-4-15(16(26)9-12)21-20(22(34)31-19-10-14(23(35)36)5-8-28-19)13(2)29-24(32-21)33-25-30-17-11-27-7-6-18(17)37-25/h3-11,21H,1-2H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)
• InChIKey: WGRISCQWNVXZSC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 154.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898801) is 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-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(Nc2nc3cnccc3o2)N1.

What is the InChIKey of 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

The InChIKey is WGRISCQWNVXZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O4/c1-12-3-4-15(16(26)9-12)21-20(22(34)31-19-10-14(23(35)36)5-8-28-19)13(2)29-24(32-21)33-25-30-17-11-27-7-6-18(17)37-25/h3-11,21H,1-2H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33).

What are the key properties of 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?

2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 517.93 g/mol, XLogP of 4.30, 5 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-methylphenyl)-6-methyl-2-([1,3]oxazolo[4,5-c]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).