6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane

C16H25F2N3 — CID 176692190

IUPAC6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)N1CC2C(C1)C2c1cnc(C(C)(F)F)nc1
InChIInChI=1S/C14H19F2N3.C2H6/c1-8(2)19-6-10-11(7-19)12(10)9-4-17-13(18-5-9)14(3,15)16;1-2/h4-5,8,10-12H,6-7H2,1-3H3;1-2H3
InChIKeyHRROXSBFBVGTSJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.67
Rot. Bonds3

About 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane

6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane (PubChem CID 176692190) has the molecular formula C16H25F2N3 and a molecular weight of 297.39 g/mol. Its IUPAC name is 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane.

Molecular Properties

Compound Name6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane
PubChem CID176692190
Molecular FormulaC16H25F2N3
Molecular Weight297.39 g/mol
Exact Mass297.20
IUPAC Name6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)N1CC2C(C1)C2c1cnc(C(C)(F)F)nc1
InChIInChI=1S/C14H19F2N3.C2H6/c1-8(2)19-6-10-11(7-19)12(10)9-4-17-13(18-5-9)14(3,15)16;1-2/h4-5,8,10-12H,6-7H2,1-3H3;1-2H3
InChIKeyHRROXSBFBVGTSJ-UHFFFAOYSA-N
XLogP3.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane with MolForge

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Related Compounds

4-(4,4-Difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
CID 50982072
2-Methyl-5-propyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine
CID 50975563
2-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]pyrimidine
CID 19763102
5-[4-(4-Propylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 21747371
5-[4-(4-Hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 23190459
5-[4-(4-Butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 23190521
5-[4-(4-Pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 23190565
5-[4-(4-Heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 23190566
5-[4-(4-Ethylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
CID 23190577
2-(2-Cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58228010
2-(2-Cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethanamine
CID 58228371
5-(3-Methylbutyl)-2-(trifluoromethyl)pyrimidine
CID 58449999

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane?
The IUPAC name of 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane (CID 176692190) is 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane.
What is the SMILES notation for 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane?
The canonical SMILES for 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane is CC.CC(C)N1CC2C(C1)C2c1cnc(C(C)(F)F)nc1.
What is the InChIKey of 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane?
The InChIKey is HRROXSBFBVGTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3.C2H6/c1-8(2)19-6-10-11(7-19)12(10)9-4-17-13(18-5-9)14(3,15)16;1-2/h4-5,8,10-12H,6-7H2,1-3H3;1-2H3.
What are the key properties of 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane?
6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane has a molecular weight of 297.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;ethane is sourced from PubChem (CID 176692190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).