2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile

C7H6ClN3O — CID 84769226

IUPAC2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile
SMILESCc1[nH]c(=O)nc(CC#N)c1Cl
InChIInChI=1S/C7H6ClN3O/c1-4-6(8)5(2-3-9)11-7(12)10-4/h2H2,1H3,(H,10,11,12)
InChIKeyYJQHLRCWPHFYFQ-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.80
Rot. Bonds1

About 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile

2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile (PubChem CID 84769226) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile
PubChem CID84769226
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile
SMILESCc1[nH]c(=O)nc(CC#N)c1Cl
InChIInChI=1S/C7H6ClN3O/c1-4-6(8)5(2-3-9)11-7(12)10-4/h2H2,1H3,(H,10,11,12)
InChIKeyYJQHLRCWPHFYFQ-UHFFFAOYSA-N
XLogP0.80
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-4,6-dimethyl-pyrimidin-2-ol
CID 20494280
5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
CID 82653141
5-chloro-4-(2-isocyanoethyl)-6-methyl-1H-pyrimidin-2-one
CID 83485033
2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
CID 84774628

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile (CID 84769226) is 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile is Cc1[nH]c(=O)nc(CC#N)c1Cl.
What is the InChIKey of 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile?
The InChIKey is YJQHLRCWPHFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-4-6(8)5(2-3-9)11-7(12)10-4/h2H2,1H3,(H,10,11,12).
What are the key properties of 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile?
2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile has a molecular weight of 183.60 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 84769226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).