ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate

C26H24F3N5O5 — CID 123229403

About ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123229403) has the molecular formula C26H24F3N5O5 and a molecular weight of 543.50 g/mol. Its IUPAC name is ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 123229403
• Molecular Formula: C26H24F3N5O5
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1c(NCc2cccnc2OCC(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O
• InChI: InChI=1S/C26H24F3N5O5/c1-3-37-25(36)20-21(31-12-18-10-7-11-30-23(18)38-14-26(27,28)29)19-16(2)32-15-33-22(19)34(24(20)35)39-13-17-8-5-4-6-9-17/h4-11,15,31H,3,12-14H2,1-2H3
• InChIKey: ZYKIXCOFFGWNAJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate (CID 123229403) is ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NCc2cccnc2OCC(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.

What is the InChIKey of ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZYKIXCOFFGWNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5/c1-3-37-25(36)20-21(31-12-18-10-7-11-30-23(18)38-14-26(27,28)29)19-16(2)32-15-33-22(19)34(24(20)35)39-13-17-8-5-4-6-9-17/h4-11,15,31H,3,12-14H2,1-2H3.

What are the key properties of ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123229403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).