4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H19F3N4 — CID 114565969

IUPAC4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCC(C)(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-11(2,3)5-6-17-9-7-8(12(13,14)15)18-10(16-4)19-9/h7H,5-6H2,1-4H3,(H2,16,17,18,19)
InChIKeyQWAWMLYVOGWUOI-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.39
Rot. Bonds4

About 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565969) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565969
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCC(C)(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4/c1-11(2,3)5-6-17-9-7-8(12(13,14)15)18-10(16-4)19-9/h7H,5-6H2,1-4H3,(H2,16,17,18,19)
InChIKeyQWAWMLYVOGWUOI-UHFFFAOYSA-N
XLogP3.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonamide
CID 106343260
N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114564127
2-N-methyl-4-N-(3-methylsulfinylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565868
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
2-N-methyl-4-N-(2-piperidin-1-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564539
2-N-methyl-6-(trifluoromethyl)-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 114565666
2-methyl-1-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114565294
2-N-methyl-4-N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563917
2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106327611
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106042451
2-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565150
N-tert-butyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 114565571

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565969) is 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NCCC(C)(C)C)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QWAWMLYVOGWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-11(2,3)5-6-17-9-7-8(12(13,14)15)18-10(16-4)19-9/h7H,5-6H2,1-4H3,(H2,16,17,18,19).
What are the key properties of 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 276.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).