1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H15F3N6O — CID 21279822

IUPAC1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCOCCc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)8-19-11(17)21-10-2-5-18-9(20-10)3-7-22-6-1-4-16/h2,5H,1,3,6-8H2,(H3,17,18,19,20,21)
InChIKeyTVZCIVRFRUXHIQ-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.24
Rot. Bonds7

About 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279822) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279822
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCOCCc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)8-19-11(17)21-10-2-5-18-9(20-10)3-7-22-6-1-4-16/h2,5H,1,3,6-8H2,(H3,17,18,19,20,21)
InChIKeyTVZCIVRFRUXHIQ-UHFFFAOYSA-N
XLogP1.24
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279822) is 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCOCCc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is TVZCIVRFRUXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)8-19-11(17)21-10-2-5-18-9(20-10)3-7-22-6-1-4-16/h2,5H,1,3,6-8H2,(H3,17,18,19,20,21).
What are the key properties of 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 316.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).