methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C16H11N5O4 — CID 51108597

IUPACmethyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC#N)c1=O
InChIInChI=1S/C16H11N5O4/c1-25-15(23)11-5-3-8-19-13(11)21-14(22)10-4-2-7-18-12(10)20(9-6-17)16(21)24/h2-5,7-8H,9H2,1H3
InChIKeyRXHKLYPCVUMUHI-UHFFFAOYSA-N
MW337.30 g/mol
LogP0.25
Rot. Bonds3

About methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 51108597) has the molecular formula C16H11N5O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID51108597
Molecular FormulaC16H11N5O4
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC#N)c1=O
InChIInChI=1S/C16H11N5O4/c1-25-15(23)11-5-3-8-19-13(11)21-14(22)10-4-2-7-18-12(10)20(9-6-17)16(21)24/h2-5,7-8H,9H2,1H3
InChIKeyRXHKLYPCVUMUHI-UHFFFAOYSA-N
XLogP0.25
TPSA119.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 51108597) is methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC#N)c1=O.
What is the InChIKey of methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is RXHKLYPCVUMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4/c1-25-15(23)11-5-3-8-19-13(11)21-14(22)10-4-2-7-18-12(10)20(9-6-17)16(21)24/h2-5,7-8H,9H2,1H3.
What are the key properties of methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 337.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 51108597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).