N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide

C13H15F3N4O2 — CID 139564069

IUPACN-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide
SMILESO=CNCc1cc(N2CC(OC(F)(F)F)C2)nc(C2CC2)n1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)22-10-5-20(6-10)11-3-9(4-17-7-21)18-12(19-11)8-1-2-8/h3,7-8,10H,1-2,4-6H2,(H,17,21)
InChIKeyWRGBFFKGOKUVON-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.33
Rot. Bonds6

About N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide

N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide (PubChem CID 139564069) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide
PubChem CID139564069
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC NameN-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide
SMILESO=CNCc1cc(N2CC(OC(F)(F)F)C2)nc(C2CC2)n1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)22-10-5-20(6-10)11-3-9(4-17-7-21)18-12(19-11)8-1-2-8/h3,7-8,10H,1-2,4-6H2,(H,17,21)
InChIKeyWRGBFFKGOKUVON-UHFFFAOYSA-N
XLogP1.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide?
The IUPAC name of N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide (CID 139564069) is N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide.
What is the SMILES notation for N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide?
The canonical SMILES for N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide is O=CNCc1cc(N2CC(OC(F)(F)F)C2)nc(C2CC2)n1.
What is the InChIKey of N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide?
The InChIKey is WRGBFFKGOKUVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)22-10-5-20(6-10)11-3-9(4-17-7-21)18-12(19-11)8-1-2-8/h3,7-8,10H,1-2,4-6H2,(H,17,21).
What are the key properties of N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide?
N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide has a molecular weight of 316.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]methyl]formamide is sourced from PubChem (CID 139564069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).