methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C23H16F3N5O5 — CID 15988259

IUPACmethyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H16F3N5O5/c1-36-21(34)16-8-4-10-28-19(16)31-20(33)15-7-3-9-27-18(15)30(22(31)35)12-17(32)29-14-6-2-5-13(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,32)
InChIKeyNVSLXDTXIFRMCG-UHFFFAOYSA-N
MW499.41 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 15988259) has the molecular formula C23H16F3N5O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID15988259
Molecular FormulaC23H16F3N5O5
Molecular Weight499.41 g/mol
Exact Mass499.11
IUPAC Namemethyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H16F3N5O5/c1-36-21(34)16-8-4-10-28-19(16)31-20(33)15-7-3-9-27-18(15)30(22(31)35)12-17(32)29-14-6-2-5-13(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,32)
InChIKeyNVSLXDTXIFRMCG-UHFFFAOYSA-N
XLogP2.39
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 15988259) is methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is NVSLXDTXIFRMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5/c1-36-21(34)16-8-4-10-28-19(16)31-20(33)15-7-3-9-27-18(15)30(22(31)35)12-17(32)29-14-6-2-5-13(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,32).
What are the key properties of methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 499.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 15988259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).