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

C12H11ClN2O — CID 137119592

IUPAC2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2cc(=O)[nH]c(CCl)n2)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)10-6-12(16)15-11(7-13)14-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyYVNKADPWSHTYIA-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.48
Rot. Bonds2

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

2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one (PubChem CID 137119592) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
PubChem CID137119592
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2cc(=O)[nH]c(CCl)n2)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)10-6-12(16)15-11(7-13)14-10/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyYVNKADPWSHTYIA-UHFFFAOYSA-N
XLogP2.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.48
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-(4-methylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one (CID 137119592) is 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one is Cc1ccc(-c2cc(=O)[nH]c(CCl)n2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one?
The InChIKey is YVNKADPWSHTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)10-6-12(16)15-11(7-13)14-10/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one?
2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one has a molecular weight of 234.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-methylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).