2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one

C6H7ClN2O — CID 135472858

IUPAC2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCl)n1
InChIInChI=1S/C6H7ClN2O/c1-4-2-6(10)9-5(3-7)8-4/h2H,3H2,1H3,(H,8,9,10)
InChIKeyKLGVEJTYDFQICE-UHFFFAOYSA-N
MW158.59 g/mol
LogP0.82
Rot. Bonds1

About 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one

2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135472858) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135472858
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(CCl)n1
InChIInChI=1S/C6H7ClN2O/c1-4-2-6(10)9-5(3-7)8-4/h2H,3H2,1H3,(H,8,9,10)
InChIKeyKLGVEJTYDFQICE-UHFFFAOYSA-N
XLogP0.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one (CID 135472858) is 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KLGVEJTYDFQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-4-2-6(10)9-5(3-7)8-4/h2H,3H2,1H3,(H,8,9,10).
What are the key properties of 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one?
2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 158.59 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).