2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile

C14H8N4O2 — CID 79876422

IUPAC2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc3ncccc23)c(=O)[nH]c1=O
InChIInChI=1S/C14H8N4O2/c15-7-9-8-18(14(20)17-13(9)19)12-5-1-4-11-10(12)3-2-6-16-11/h1-6,8H,(H,17,19,20)
InChIKeyBNOAUPGSZNSLMC-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.95
Rot. Bonds1

About 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile

2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile (PubChem CID 79876422) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile
PubChem CID79876422
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2cccc3ncccc23)c(=O)[nH]c1=O
InChIInChI=1S/C14H8N4O2/c15-7-9-8-18(14(20)17-13(9)19)12-5-1-4-11-10(12)3-2-6-16-11/h1-6,8H,(H,17,19,20)
InChIKeyBNOAUPGSZNSLMC-UHFFFAOYSA-N
XLogP0.95
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.95
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-quinolin-5-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile (CID 79876422) is 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile is N#Cc1cn(-c2cccc3ncccc23)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile?
The InChIKey is BNOAUPGSZNSLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c15-7-9-8-18(14(20)17-13(9)19)12-5-1-4-11-10(12)3-2-6-16-11/h1-6,8H,(H,17,19,20).
What are the key properties of 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile?
2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile has a molecular weight of 264.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-quinolin-5-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 79876422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).