2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile

C15H18F2N4O — CID 58227881

IUPAC2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESN#CC(c1cnc(OCC2CC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C15H18F2N4O/c16-15(17)3-5-21(6-4-15)13(7-18)12-8-19-14(20-9-12)22-10-11-1-2-11/h8-9,11,13H,1-6,10H2
InChIKeyKGYAQOYPWMKFEV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.56
Rot. Bonds5

About 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile

2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (PubChem CID 58227881) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
PubChem CID58227881
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESN#CC(c1cnc(OCC2CC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C15H18F2N4O/c16-15(17)3-5-21(6-4-15)13(7-18)12-8-19-14(20-9-12)22-10-11-1-2-11/h8-9,11,13H,1-6,10H2
InChIKeyKGYAQOYPWMKFEV-UHFFFAOYSA-N
XLogP2.56
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The IUPAC name of 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (CID 58227881) is 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is N#CC(c1cnc(OCC2CC2)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The InChIKey is KGYAQOYPWMKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O/c16-15(17)3-5-21(6-4-15)13(7-18)12-8-19-14(20-9-12)22-10-11-1-2-11/h8-9,11,13H,1-6,10H2.
What are the key properties of 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile has a molecular weight of 308.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is sourced from PubChem (CID 58227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).