2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

C12H19F3N6 — CID 80775116

IUPAC2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)CC(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C12H19F3N6/c1-3-16-9-17-10(20(2)8-12(13,14)15)19-11(18-9)21-6-4-5-7-21/h3-8H2,1-2H3,(H,16,17,18,19)
InChIKeyBRLFZOFMLDOBOV-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.90
Rot. Bonds5

About 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80775116) has the molecular formula C12H19F3N6 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80775116
Molecular FormulaC12H19F3N6
Molecular Weight304.32 g/mol
Exact Mass304.16
IUPAC Name2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(N(C)CC(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C12H19F3N6/c1-3-16-9-17-10(20(2)8-12(13,14)15)19-11(18-9)21-6-4-5-7-21/h3-8H2,1-2H3,(H,16,17,18,19)
InChIKeyBRLFZOFMLDOBOV-UHFFFAOYSA-N
XLogP1.90
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80775116) is 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CCNc1nc(N(C)CC(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BRLFZOFMLDOBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6/c1-3-16-9-17-10(20(2)8-12(13,14)15)19-11(18-9)21-6-4-5-7-21/h3-8H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 304.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).