2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane

C13H16ClF2N3O2 — CID 156704482

IUPAC2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane
SMILESCOCC12CN(c3cc(Cl)nc(OC)n3)C(C(F)F)(C1)C2
InChIInChI=1S/C13H16ClF2N3O2/c1-20-7-12-4-13(5-12,10(15)16)19(6-12)9-3-8(14)17-11(18-9)21-2/h3,10H,4-7H2,1-2H3
InChIKeyYYPDAAAIUZAZFF-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.39
Rot. Bonds5

About 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane

2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane (PubChem CID 156704482) has the molecular formula C13H16ClF2N3O2 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane
PubChem CID156704482
Molecular FormulaC13H16ClF2N3O2
Molecular Weight319.74 g/mol
Exact Mass319.09
IUPAC Name2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane
SMILESCOCC12CN(c3cc(Cl)nc(OC)n3)C(C(F)F)(C1)C2
InChIInChI=1S/C13H16ClF2N3O2/c1-20-7-12-4-13(5-12,10(15)16)19(6-12)9-3-8(14)17-11(18-9)21-2/h3,10H,4-7H2,1-2H3
InChIKeyYYPDAAAIUZAZFF-UHFFFAOYSA-N
XLogP2.39
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane (CID 156704482) is 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane is COCC12CN(c3cc(Cl)nc(OC)n3)C(C(F)F)(C1)C2.
What is the InChIKey of 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane?
The InChIKey is YYPDAAAIUZAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N3O2/c1-20-7-12-4-13(5-12,10(15)16)19(6-12)9-3-8(14)17-11(18-9)21-2/h3,10H,4-7H2,1-2H3.
What are the key properties of 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane?
2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane has a molecular weight of 319.74 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methoxypyrimidin-4-yl)-1-(difluoromethyl)-4-(methoxymethyl)-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 156704482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).