ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate

C26H25F3N6O4 — CID 91181576

About ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate

ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 91181576) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 91181576
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(CC)c(-c2cnc(Nc3cc(C)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)c[nH]c1=O
• InChI: InChI=1S/C26H25F3N6O4/c1-5-17-18(12-30-23(36)21(17)24(37)39-6-2)19-13-31-25(32-15-9-14(3)10-16(11-15)38-4)33-22(19)35-8-7-20(34-35)26(27,28)29/h7-13H,5-6H2,1-4H3,(H,30,36)(H,31,32,33)
• InChIKey: LJLJRLZLWHNYHH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate (CID 91181576) is ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(CC)c(-c2cnc(Nc3cc(C)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)c[nH]c1=O.

What is the InChIKey of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

The InChIKey is LJLJRLZLWHNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-5-17-18(12-30-23(36)21(17)24(37)39-6-2)19-13-31-25(32-15-9-14(3)10-16(11-15)38-4)33-22(19)35-8-7-20(34-35)26(27,28)29/h7-13H,5-6H2,1-4H3,(H,30,36)(H,31,32,33).

What are the key properties of ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate?

ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 542.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91181576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).