4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

C12H9Cl3N2O — CID 135445552

IUPAC4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C12H9Cl3N2O/c13-6-7-4-12(18)17-11(16-7)5-8-9(14)2-1-3-10(8)15/h1-4H,5-6H2,(H,16,17,18)
InChIKeySGBJDXQVWTUNJO-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.41
Rot. Bonds3

About 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135445552) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135445552
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(Cc2c(Cl)cccc2Cl)[nH]1
InChIInChI=1S/C12H9Cl3N2O/c13-6-7-4-12(18)17-11(16-7)5-8-9(14)2-1-3-10(8)15/h1-4H,5-6H2,(H,16,17,18)
InChIKeySGBJDXQVWTUNJO-UHFFFAOYSA-N
XLogP3.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.41
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-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135445552) is 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is O=c1cc(CCl)nc(Cc2c(Cl)cccc2Cl)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is SGBJDXQVWTUNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c13-6-7-4-12(18)17-11(16-7)5-8-9(14)2-1-3-10(8)15/h1-4H,5-6H2,(H,16,17,18).
What are the key properties of 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 303.58 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).