2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one

C7H9ClN2O — CID 135839405

IUPAC2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CCl)[nH]c(=O)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)9-6(3-8)10-7(4)11/h3H2,1-2H3,(H,9,10,11)
InChIKeyNCBIYPGQVZADCL-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.13
Rot. Bonds1

About 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one

2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135839405) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135839405
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CCl)[nH]c(=O)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)9-6(3-8)10-7(4)11/h3H2,1-2H3,(H,9,10,11)
InChIKeyNCBIYPGQVZADCL-UHFFFAOYSA-N
XLogP1.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2,5-dimethylpyrimidin-4-ol
CID 135538365
2-(Chloromethyl)-6-methylpyrimidin-4-ol
CID 135472858
6-(Chloromethyl)-2-ethyl-4(3H)-pyrimidinone
CID 135978502
2-(1-Chloroethyl)-6-methylpyrimidin-4-ol
CID 136258658
2-(Chloromethyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
CID 136288316
2,5,6-Trimethylpyrimidin-4-ol
CID 135591004
4-chloro-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136076214
5-Chloro-2,6-dimethylpyrimidin-4-ol
CID 135741800
2-(1-chloroethyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136293088
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136293093
2-(1-chloroethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136293114
6-(Fluoromethyl)-2,5-dimethyl-4(3H)-pyrimidinone
CID 165348257

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one (CID 135839405) is 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(CCl)[nH]c(=O)c1C.
What is the InChIKey of 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is NCBIYPGQVZADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4-5(2)9-6(3-8)10-7(4)11/h3H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one?
2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 172.61 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135839405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).