2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

C12H11F3N8 — CID 162658372

IUPAC2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCc1ccnc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)n1
InChIInChI=1S/C12H11F3N8/c1-6-2-3-16-10(20-6)23-11-21-8(17-4-12(13,14)15)7-9(22-11)19-5-18-7/h2-3,5H,4H2,1H3,(H3,16,17,18,19,20,21,22,23)
InChIKeyNUQBPBPTGLBWJI-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.17
Rot. Bonds4

About 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (PubChem CID 162658372) has the molecular formula C12H11F3N8 and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
PubChem CID162658372
Molecular FormulaC12H11F3N8
Molecular Weight324.27 g/mol
Exact Mass324.11
IUPAC Name2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCc1ccnc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)n1
InChIInChI=1S/C12H11F3N8/c1-6-2-3-16-10(20-6)23-11-21-8(17-4-12(13,14)15)7-9(22-11)19-5-18-7/h2-3,5H,4H2,1H3,(H3,16,17,18,19,20,21,22,23)
InChIKeyNUQBPBPTGLBWJI-UHFFFAOYSA-N
XLogP2.17
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (CID 162658372) is 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is Cc1ccnc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)n1.
What is the InChIKey of 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The InChIKey is NUQBPBPTGLBWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N8/c1-6-2-3-16-10(20-6)23-11-21-8(17-4-12(13,14)15)7-9(22-11)19-5-18-7/h2-3,5H,4H2,1H3,(H3,16,17,18,19,20,21,22,23).
What are the key properties of 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine has a molecular weight of 324.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162658372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).