1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile

C8H4ClN5O — CID 137008254

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1-c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H4ClN5O/c9-6-7(12-4-13-8(6)15)14-2-1-11-5(14)3-10/h1-2,4H,(H,12,13,15)
InChIKeyJDIUQWXIWWGPEU-UHFFFAOYSA-N
MW221.61 g/mol
LogP0.48
Rot. Bonds1

About 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile (PubChem CID 137008254) has the molecular formula C8H4ClN5O and a molecular weight of 221.61 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile
PubChem CID137008254
Molecular FormulaC8H4ClN5O
Molecular Weight221.61 g/mol
Exact Mass221.01
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1-c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H4ClN5O/c9-6-7(12-4-13-8(6)15)14-2-1-11-5(14)3-10/h1-2,4H,(H,12,13,15)
InChIKeyJDIUQWXIWWGPEU-UHFFFAOYSA-N
XLogP0.48
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile (CID 137008254) is 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile is N#Cc1nccn1-c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile?
The InChIKey is JDIUQWXIWWGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN5O/c9-6-7(12-4-13-8(6)15)14-2-1-11-5(14)3-10/h1-2,4H,(H,12,13,15).
What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile?
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile has a molecular weight of 221.61 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)imidazole-2-carbonitrile is sourced from PubChem (CID 137008254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).