6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one

C14H23ClN2O — CID 114210085

IUPAC6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCC(C)(C)C
InChIInChI=1S/C14H23ClN2O/c1-10(2)13-16-11(15)9-12(18)17(13)8-6-7-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyRUMUCCROMLUSSB-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.85
Rot. Bonds4

About 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114210085) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114210085
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCC(C)(C)C
InChIInChI=1S/C14H23ClN2O/c1-10(2)13-16-11(15)9-12(18)17(13)8-6-7-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyRUMUCCROMLUSSB-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
CID 114584966
6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584806
6-chloro-3-ethyl-2-propan-2-ylpyrimidin-4-one
CID 114584956
3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114584828
6-chloro-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 103013478
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-methylpropanamide
CID 114585014
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584888
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114585015
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
CID 114584954
6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584994
6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114584884
6-chloro-2-propan-2-yl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 114584819

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one (CID 114210085) is 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCCC(C)(C)C.
What is the InChIKey of 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is RUMUCCROMLUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-10(2)13-16-11(15)9-12(18)17(13)8-6-7-14(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 270.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114210085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).