6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one

C13H17ClF2N2O — CID 114225000

IUPAC6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CCC(F)(F)C1
InChIInChI=1S/C13H17ClF2N2O/c1-8(2)12-17-10(14)5-11(19)18(12)7-9-3-4-13(15,16)6-9/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyAMPUVEYINSEXJD-UHFFFAOYSA-N
MW290.74 g/mol
LogP3.46
Rot. Bonds3

About 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one

6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one (PubChem CID 114225000) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
PubChem CID114225000
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CC1CCC(F)(F)C1
InChIInChI=1S/C13H17ClF2N2O/c1-8(2)12-17-10(14)5-11(19)18(12)7-9-3-4-13(15,16)6-9/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyAMPUVEYINSEXJD-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
CID 114224996
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-ethylpyrimidin-4-one
CID 114224999
6-Chloro-2-propan-2-yl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114584825
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114584833
6-Chloro-3-(2,2-difluoroethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584931
6-Chloro-2-ethyl-3-(2-ethylhexyl)pyrimidin-4-one
CID 113604509
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-Chloro-3-(cyclohexylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 113604628
6-Chloro-3-(2,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114201135
6-Chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-Chloro-2-methyl-3-(2-methylpentyl)pyrimidin-4-one
CID 114581676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one (CID 114225000) is 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CC1CCC(F)(F)C1.
What is the InChIKey of 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one?
The InChIKey is AMPUVEYINSEXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O/c1-8(2)12-17-10(14)5-11(19)18(12)7-9-3-4-13(15,16)6-9/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one has a molecular weight of 290.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).