2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one

C9H13ClN2O — CID 135410096

IUPAC2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyAFCJXOQFNHHFMV-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.81
Rot. Bonds1

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

2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one (PubChem CID 135410096) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one
PubChem CID135410096
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyAFCJXOQFNHHFMV-UHFFFAOYSA-N
XLogP1.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.81
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-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one (CID 135410096) is 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(CCl)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one?
The InChIKey is AFCJXOQFNHHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-9(2,3)8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13).
What are the key properties of 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one has a molecular weight of 200.67 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(chloromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).