N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

C13H17F3N6 — CID 19621197

IUPACN'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc(NCCN)n2)c1C
InChIInChI=1S/C13H17F3N6/c1-3-22-8(2)9(7-19-22)10-6-11(13(14,15)16)21-12(20-10)18-5-4-17/h6-7H,3-5,17H2,1-2H3,(H,18,20,21)
InChIKeyARXBNRHHPXAVBQ-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.06
Rot. Bonds5

About N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 19621197) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID19621197
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC NameN'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc(NCCN)n2)c1C
InChIInChI=1S/C13H17F3N6/c1-3-22-8(2)9(7-19-22)10-6-11(13(14,15)16)21-12(20-10)18-5-4-17/h6-7H,3-5,17H2,1-2H3,(H,18,20,21)
InChIKeyARXBNRHHPXAVBQ-UHFFFAOYSA-N
XLogP2.06
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine (CID 19621197) is N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is CCn1ncc(-c2cc(C(F)(F)F)nc(NCCN)n2)c1C.
What is the InChIKey of N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is ARXBNRHHPXAVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-3-22-8(2)9(7-19-22)10-6-11(13(14,15)16)21-12(20-10)18-5-4-17/h6-7H,3-5,17H2,1-2H3,(H,18,20,21).
What are the key properties of N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 314.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 19621197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).