4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one

C11H17ClN2O — CID 135819051

IUPAC4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCl)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H17ClN2O/c1-6(2)9-8(5-12)13-10(7(3)4)14-11(9)15/h6-7H,5H2,1-4H3,(H,13,14,15)
InChIKeyMPKJYVZMENMZBN-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.76
Rot. Bonds3

About 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one

4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one (PubChem CID 135819051) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one
PubChem CID135819051
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(CCl)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H17ClN2O/c1-6(2)9-8(5-12)13-10(7(3)4)14-11(9)15/h6-7H,5H2,1-4H3,(H,13,14,15)
InChIKeyMPKJYVZMENMZBN-UHFFFAOYSA-N
XLogP2.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminopropyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63554814
4-chloro-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
CID 137030345
5-propan-2-yl-6H-thiadiazolo[5,4-d]pyrimidin-7-one
CID 135713023
4-hydroxy-2-(1-methoxyethyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 79617235
4-(3,5-dimethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691706
4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135955973
6-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
CID 25421254
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
5-(chloromethyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443049
4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 68849980
2,3,6-tri(propan-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 175610841
ethane;7-methyl-2-propan-2-yl-3H-quinazolin-4-one
CID 165134582

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one (CID 135819051) is 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one is CC(C)c1nc(CCl)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is MPKJYVZMENMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-6(2)9-8(5-12)13-10(7(3)4)14-11(9)15/h6-7H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 228.72 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,5-di(propan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135819051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).