6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine

C12H19F3N4 — CID 90391787

IUPAC6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine
SMILESCC[C@H](Nc1cnc(C(F)(F)F)c(N)n1)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-7(11(2,3)4)18-8-6-17-9(10(16)19-8)12(13,14)15/h6-7H,5H2,1-4H3,(H3,16,18,19)/t7-/m0/s1
InChIKeyCSQTXTUSCDAVTB-ZETCQYMHSA-N
MW276.31 g/mol
LogP3.31
Rot. Bonds3

About 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine

6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine (PubChem CID 90391787) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine
PubChem CID90391787
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine
SMILESCC[C@H](Nc1cnc(C(F)(F)F)c(N)n1)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-7(11(2,3)4)18-8-6-17-9(10(16)19-8)12(13,14)15/h6-7H,5H2,1-4H3,(H3,16,18,19)/t7-/m0/s1
InChIKeyCSQTXTUSCDAVTB-ZETCQYMHSA-N
XLogP3.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine?
The IUPAC name of 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine (CID 90391787) is 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine.
What is the SMILES notation for 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine?
The canonical SMILES for 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine is CC[C@H](Nc1cnc(C(F)(F)F)c(N)n1)C(C)(C)C.
What is the InChIKey of 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine?
The InChIKey is CSQTXTUSCDAVTB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-5-7(11(2,3)4)18-8-6-17-9(10(16)19-8)12(13,14)15/h6-7H,5H2,1-4H3,(H3,16,18,19)/t7-/m0/s1.
What are the key properties of 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine?
6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine has a molecular weight of 276.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3S)-2,2-dimethylpentan-3-yl]-3-(trifluoromethyl)pyrazine-2,6-diamine is sourced from PubChem (CID 90391787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).