6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one

C12H15ClF2N2O — CID 114224996

IUPAC6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15ClF2N2O/c1-8-16-10(13)5-11(18)17(8)7-9-3-2-4-12(14,15)6-9/h5,9H,2-4,6-7H2,1H3
InChIKeyQZKIJFBRYXCKRJ-UHFFFAOYSA-N
MW276.71 g/mol
LogP3.03
Rot. Bonds2

About 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114224996) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
PubChem CID114224996
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H15ClF2N2O/c1-8-16-10(13)5-11(18)17(8)7-9-3-2-4-12(14,15)6-9/h5,9H,2-4,6-7H2,1H3
InChIKeyQZKIJFBRYXCKRJ-UHFFFAOYSA-N
XLogP3.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 53.03
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
3-[(3,3-Difluorocyclohexyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 114224991
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-ethylpyrimidin-4-one
CID 114224999
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114225000
6-Chloro-2-ethyl-3-(2-ethylhexyl)pyrimidin-4-one
CID 113604509
6-Chloro-3-(cyclohexylmethyl)-2-cyclopropylpyrimidin-4-one
CID 113604577
6-Chloro-3-(cyclohexylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 113604628
6-Chloro-3-(2-cyclohexylethyl)-2-cyclopropylpyrimidin-4-one
CID 114192360
6-Chloro-3-(2-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581603
6-Chloro-3-(4-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581649
6-Chloro-2-methyl-3-(2-methylpentyl)pyrimidin-4-one
CID 114581676
6-Chloro-3-(3,5-dimethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581699

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one (CID 114224996) is 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CC1CCCC(F)(F)C1.
What is the InChIKey of 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is QZKIJFBRYXCKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O/c1-8-16-10(13)5-11(18)17(8)7-9-3-2-4-12(14,15)6-9/h5,9H,2-4,6-7H2,1H3.
What are the key properties of 6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 276.71 g/mol, XLogP of 3.03, 2 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-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114224996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).