4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one

C11H8Cl2N2O — CID 135978468

IUPAC4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2O/c12-6-9-5-10(16)15-11(14-9)7-2-1-3-8(13)4-7/h1-5H,6H2,(H,14,15,16)
InChIKeyIUWVJTSSOJQEHK-UHFFFAOYSA-N
MW255.10 g/mol
LogP2.83
Rot. Bonds2

About 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one (PubChem CID 135978468) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
PubChem CID135978468
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2O/c12-6-9-5-10(16)15-11(14-9)7-2-1-3-8(13)4-7/h1-5H,6H2,(H,14,15,16)
InChIKeyIUWVJTSSOJQEHK-UHFFFAOYSA-N
XLogP2.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.83
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 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one (CID 135978468) is 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one is O=c1cc(CCl)nc(-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one?
The InChIKey is IUWVJTSSOJQEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c12-6-9-5-10(16)15-11(14-9)7-2-1-3-8(13)4-7/h1-5H,6H2,(H,14,15,16).
What are the key properties of 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one has a molecular weight of 255.10 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).