3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile

C10H12F3N5 — CID 114564590

IUPAC3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C10H12F3N5/c1-6(4-14)5-18(2)8-3-7(10(11,12)13)16-9(15)17-8/h3,6H,5H2,1-2H3,(H2,15,16,17)
InChIKeyZBZZOCCEPJHCDF-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.67
Rot. Bonds3

About 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile

3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 114564590) has the molecular formula C10H12F3N5 and a molecular weight of 259.24 g/mol. Its IUPAC name is 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
PubChem CID114564590
Molecular FormulaC10H12F3N5
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC Name3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C10H12F3N5/c1-6(4-14)5-18(2)8-3-7(10(11,12)13)16-9(15)17-8/h3,6H,5H2,1-2H3,(H2,15,16,17)
InChIKeyZBZZOCCEPJHCDF-UHFFFAOYSA-N
XLogP1.67
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 3228743
2-Amino-4-piperidino-6-methylpyrimidine
CID 748221
6-methyl-2-N,4-N-di(propan-2-yl)pyrimidine-2,4-diamine
CID 46225978
N4,N4,6-trimethylpyrimidine-2,4-diamine
CID 13729300
2-Amino-4-n-butylamino-6-methylpyrimidine
CID 57279993
N-(2-chloro-6-methylpyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 62476258
Cambridge id 6755515
CID 57072448
6-Methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 244182
2-Isopropyl-6-methylpyrimidin-4-amine
CID 13439269
6-Methyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
CID 53408441
2-chloro-N-(cyclopropylmethyl)-6-methyl-N-propylpyrimidin-4-amine
CID 10922647
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80770560

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (CID 114564590) is 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1cc(C(F)(F)F)nc(N)n1.
What is the InChIKey of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is ZBZZOCCEPJHCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-6(4-14)5-18(2)8-3-7(10(11,12)13)16-9(15)17-8/h3,6H,5H2,1-2H3,(H2,15,16,17).
What are the key properties of 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 259.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 114564590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).