N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C17H19F6N5 — CID 71854378

IUPACN'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCN(C)CC(F)(F)F)c1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C17H19F6N5/c1-3-28(8-7-27(2)11-16(18,19)20)14-9-13(17(21,22)23)25-15(26-14)12-5-4-6-24-10-12/h4-6,9-10H,3,7-8,11H2,1-2H3
InChIKeyUKWWQCSDCYJJCW-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.88
Rot. Bonds7

About N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 71854378) has the molecular formula C17H19F6N5 and a molecular weight of 407.36 g/mol. Its IUPAC name is N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID71854378
Molecular FormulaC17H19F6N5
Molecular Weight407.36 g/mol
Exact Mass407.15
IUPAC NameN'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCN(C)CC(F)(F)F)c1cc(C(F)(F)F)nc(-c2cccnc2)n1
InChIInChI=1S/C17H19F6N5/c1-3-28(8-7-27(2)11-16(18,19)20)14-9-13(17(21,22)23)25-15(26-14)12-5-4-6-24-10-12/h4-6,9-10H,3,7-8,11H2,1-2H3
InChIKeyUKWWQCSDCYJJCW-UHFFFAOYSA-N
XLogP3.88
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 71854378) is N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCN(CCN(C)CC(F)(F)F)c1cc(C(F)(F)F)nc(-c2cccnc2)n1.
What is the InChIKey of N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is UKWWQCSDCYJJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N5/c1-3-28(8-7-27(2)11-16(18,19)20)14-9-13(17(21,22)23)25-15(26-14)12-5-4-6-24-10-12/h4-6,9-10H,3,7-8,11H2,1-2H3.
What are the key properties of N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 407.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-methyl-N'-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 71854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).