2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile

C11H13F2N5 — CID 58227867

IUPAC2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESN#CC(c1cnc(N)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C11H13F2N5/c12-11(13)1-3-18(4-2-11)9(5-14)8-6-16-10(15)17-7-8/h6-7,9H,1-4H2,(H2,15,16,17)
InChIKeyKTRVAQWGOOZENQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.35
Rot. Bonds2

About 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile

2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile (PubChem CID 58227867) has the molecular formula C11H13F2N5 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
PubChem CID58227867
Molecular FormulaC11H13F2N5
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESN#CC(c1cnc(N)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C11H13F2N5/c12-11(13)1-3-18(4-2-11)9(5-14)8-6-16-10(15)17-7-8/h6-7,9H,1-4H2,(H2,15,16,17)
InChIKeyKTRVAQWGOOZENQ-UHFFFAOYSA-N
XLogP1.35
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile (CID 58227867) is 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile is N#CC(c1cnc(N)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The InChIKey is KTRVAQWGOOZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5/c12-11(13)1-3-18(4-2-11)9(5-14)8-6-16-10(15)17-7-8/h6-7,9H,1-4H2,(H2,15,16,17).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile is sourced from PubChem (CID 58227867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).