2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile

C11H8N4O2 — CID 2765658

IUPAC2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17)
InChIKeyXFMRRBNJTBAMOV-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.15
Rot. Bonds2

About 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile

2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile (PubChem CID 2765658) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile
PubChem CID2765658
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17)
InChIKeyXFMRRBNJTBAMOV-UHFFFAOYSA-N
XLogP-0.15
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile (CID 2765658) is 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is XFMRRBNJTBAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17).
What are the key properties of 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile?
2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 228.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(pyridin-4-ylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2765658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).