5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one

C13H19ClN2O2 — CID 114205199

IUPAC5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CCl)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C13H19ClN2O2/c1-9-4-3-5-13(6-9,18-2)12-15-8-10(7-14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyHSURTEGTTFFOKW-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.56
Rot. Bonds3

About 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one

5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 114205199) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID114205199
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CCl)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C13H19ClN2O2/c1-9-4-3-5-13(6-9,18-2)12-15-8-10(7-14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyHSURTEGTTFFOKW-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one (CID 114205199) is 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2ncc(CCl)c(=O)[nH]2)CCCC(C)C1.
What is the InChIKey of 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is HSURTEGTTFFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9-4-3-5-13(6-9,18-2)12-15-8-10(7-14)11(17)16-12/h8-9H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 270.76 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).