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

C26H22ClN7O4 — CID 156898789

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

methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 156898789) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
• PubChem CID: 156898789
• Molecular Formula: C26H22ClN7O4
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4cccnc4o3)=NC2c2ccc(C)cc2Cl)c1
• InChI: InChI=1S/C26H22ClN7O4/c1-13-6-7-16(17(27)11-13)21-20(22(35)32-19-12-15(8-10-28-19)24(36)37-3)14(2)30-25(33-21)34-26-31-18-5-4-9-29-23(18)38-26/h4-12,21H,1-3H3,(H,28,32,35)(H2,30,31,33,34)
• InChIKey: UHSJMEKYDDYXNP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate (CID 156898789) is methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate.

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

The canonical SMILES for methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4cccnc4o3)=NC2c2ccc(C)cc2Cl)c1.

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

The InChIKey is UHSJMEKYDDYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-13-6-7-16(17(27)11-13)21-20(22(35)32-19-12-15(8-10-28-19)24(36)37-3)14(2)30-25(33-21)34-26-31-18-5-4-9-29-23(18)38-26/h4-12,21H,1-3H3,(H,28,32,35)(H2,30,31,33,34).

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

methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 531.96 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(2-chloro-4-methylphenyl)-6-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 156898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).