6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one

C13H15ClN2OS — CID 114584884

IUPAC6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCc1cccs1
InChIInChI=1S/C13H15ClN2OS/c1-9(2)13-15-11(14)8-12(17)16(13)6-5-10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDCWHHILSDKKQCM-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.32
Rot. Bonds4

About 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one

6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one (PubChem CID 114584884) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
PubChem CID114584884
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCc1cccs1
InChIInChI=1S/C13H15ClN2OS/c1-9(2)13-15-11(14)8-12(17)16(13)6-5-10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyDCWHHILSDKKQCM-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584994
6-chloro-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114582136
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
CID 114584954
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
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114585015
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584888
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585062
7-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 43666587
6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584988
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one (CID 114584884) is 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCc1cccs1.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one?
The InChIKey is DCWHHILSDKKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9(2)13-15-11(14)8-12(17)16(13)6-5-10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one has a molecular weight of 282.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-(2-thiophen-2-ylethyl)pyrimidin-4-one is sourced from PubChem (CID 114584884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).