4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one

C8H11ClN2O — CID 135410098

IUPAC4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeyZKCAVUYFKJKMRI-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.63
Rot. Bonds2

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

4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135410098) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135410098
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeyZKCAVUYFKJKMRI-UHFFFAOYSA-N
XLogP1.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.63
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 135410098) is 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(CCl)cc(=O)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZKCAVUYFKJKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12).
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 186.64 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135410098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).