2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one

C13H18F2N2O — CID 137010982

IUPAC2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C13H18F2N2O/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyVQAZVWJNEZCMES-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.93
Rot. Bonds2

About 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one

2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 137010982) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
PubChem CID137010982
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(C2CCCC(F)(F)C2)[nH]c(=O)c1C
InChIInChI=1S/C13H18F2N2O/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyVQAZVWJNEZCMES-UHFFFAOYSA-N
XLogP2.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one
CID 135962935
2-(1-aminocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136078073
2-(1-Aminocyclohexyl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride
CID 135962934
ethane;5-fluoro-2,4-dimethyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
CID 176690760
4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136064331
2-(1-aminocyclohexyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197496
5-fluoro-4-methyl-2-(4-propylcyclohexyl)-1H-pyrimidin-6-one
CID 136228776
2-cyclohexyl-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228851
5-fluoro-4-methyl-2-(3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 136228865
5-fluoro-4-methyl-2-(4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 136228866
2-(4-ethylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136238439
2-(3-ethylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136238458

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one (CID 137010982) is 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one is CCc1nc(C2CCCC(F)(F)C2)[nH]c(=O)c1C.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is VQAZVWJNEZCMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-3-10-8(2)12(18)17-11(16-10)9-5-4-6-13(14,15)7-9/h9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one?
2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 256.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).