6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one

C6H6Cl2N2O — CID 55298019

IUPAC6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one
SMILESCn1c(CCl)nc(Cl)cc1=O
InChIInChI=1S/C6H6Cl2N2O/c1-10-5(3-7)9-4(8)2-6(10)11/h2H,3H2,1H3
InChIKeyBHSNYKCMLAKRKO-UHFFFAOYSA-N
MW193.03 g/mol
LogP1.17
Rot. Bonds1

About 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one

6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one (PubChem CID 55298019) has the molecular formula C6H6Cl2N2O and a molecular weight of 193.03 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one
PubChem CID55298019
Molecular FormulaC6H6Cl2N2O
Molecular Weight193.03 g/mol
Exact Mass191.99
IUPAC Name6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one
SMILESCn1c(CCl)nc(Cl)cc1=O
InChIInChI=1S/C6H6Cl2N2O/c1-10-5(3-7)9-4(8)2-6(10)11/h2H,3H2,1H3
InChIKeyBHSNYKCMLAKRKO-UHFFFAOYSA-N
XLogP1.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one (CID 55298019) is 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one is Cn1c(CCl)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one?
The InChIKey is BHSNYKCMLAKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O/c1-10-5(3-7)9-4(8)2-6(10)11/h2H,3H2,1H3.
What are the key properties of 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one?
6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one has a molecular weight of 193.03 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 55298019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).