5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile

C6H4ClN3O — CID 82653141

IUPAC5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
SMILESCc1[nH]c(=O)nc(C#N)c1Cl
InChIInChI=1S/C6H4ClN3O/c1-3-5(7)4(2-8)10-6(11)9-3/h1H3,(H,9,10,11)
InChIKeyOLLDZSXACYUFHY-UHFFFAOYSA-N
MW169.57 g/mol
LogP0.60
Rot. Bonds

About 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile

5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile (PubChem CID 82653141) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
PubChem CID82653141
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile
SMILESCc1[nH]c(=O)nc(C#N)c1Cl
InChIInChI=1S/C6H4ClN3O/c1-3-5(7)4(2-8)10-6(11)9-3/h1H3,(H,9,10,11)
InChIKeyOLLDZSXACYUFHY-UHFFFAOYSA-N
XLogP0.60
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-4,6-dimethyl-pyrimidin-2-ol
CID 20494280
2-Hydroxy-5-chloro-4,6-dimethylpyrimidine hydrochloride
CID 21405088
2-(5-chloro-6-methyl-2-oxo-1H-pyrimidin-4-yl)acetonitrile
CID 84769226
2-(5-chloro-4-ethyl-2-oxo-1H-pyrimidin-6-yl)acetonitrile
CID 84774628

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile?
The IUPAC name of 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile (CID 82653141) is 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile?
The canonical SMILES for 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile is Cc1[nH]c(=O)nc(C#N)c1Cl.
What is the InChIKey of 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile?
The InChIKey is OLLDZSXACYUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c1-3-5(7)4(2-8)10-6(11)9-3/h1H3,(H,9,10,11).
What are the key properties of 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile?
5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile has a molecular weight of 169.57 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-2-oxo-1H-pyrimidine-4-carbonitrile is sourced from PubChem (CID 82653141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).