4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine

C12H18F3N5 — CID 139314003

IUPAC4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine
SMILESNc1ncnc(NC2CCCC(CC(F)(F)F)C2)c1N
InChIInChI=1S/C12H18F3N5/c13-12(14,15)5-7-2-1-3-8(4-7)20-11-9(16)10(17)18-6-19-11/h6-8H,1-5,16H2,(H3,17,18,19,20)
InChIKeyHHLOWRSGBARJHI-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.56
Rot. Bonds3

About 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine

4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine (PubChem CID 139314003) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine
PubChem CID139314003
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine
SMILESNc1ncnc(NC2CCCC(CC(F)(F)F)C2)c1N
InChIInChI=1S/C12H18F3N5/c13-12(14,15)5-7-2-1-3-8(4-7)20-11-9(16)10(17)18-6-19-11/h6-8H,1-5,16H2,(H3,17,18,19,20)
InChIKeyHHLOWRSGBARJHI-UHFFFAOYSA-N
XLogP2.56
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine (CID 139314003) is 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine is Nc1ncnc(NC2CCCC(CC(F)(F)F)C2)c1N.
What is the InChIKey of 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine?
The InChIKey is HHLOWRSGBARJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c13-12(14,15)5-7-2-1-3-8(4-7)20-11-9(16)10(17)18-6-19-11/h6-8H,1-5,16H2,(H3,17,18,19,20).
What are the key properties of 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine?
4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine has a molecular weight of 289.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,2,2-trifluoroethyl)cyclohexyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 139314003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).