2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile

C11H7N3O2 — CID 891947

IUPAC2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H7N3O2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16)
InChIKeyWEHVDNFYECTOQI-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.60
Rot. Bonds1

About 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile

2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 891947) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID891947
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H7N3O2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16)
InChIKeyWEHVDNFYECTOQI-UHFFFAOYSA-N
XLogP0.60
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile (CID 891947) is 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is WEHVDNFYECTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5H,(H2,13,14,15,16).
What are the key properties of 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile?
2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 213.20 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 891947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).