2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H19F3N4 — CID 58008580

IUPAC2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-10-17-6-7(9(16)19-10)12(13,14)15/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1
InChIKeyPJEGFHRAOWWQHK-QMMMGPOBSA-N
MW276.31 g/mol
LogP3.31
Rot. Bonds3

About 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 58008580) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID58008580
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-10-17-6-7(9(16)19-10)12(13,14)15/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1
InChIKeyPJEGFHRAOWWQHK-QMMMGPOBSA-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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Related Compounds

4-N-(2,2-dimethylpropyl)-5-methylpyrimidine-2,4-diamine
CID 80798438
US10266549, Example 168c
CID 118908038
N2,N4-dicyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908048
5-fluoro-N~4~-methyl-N~2~-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidine-2,4-diamine
CID 122569408
2-N-[(2S)-2-(dimethylamino)pentyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
CID 125523390
5-[(2,2-Dimethylpropylamino)methyl]pyrimidine-2,4-diamine
CID 126823901
2-N-(dicyclopropylmethyl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 132412414
N-methyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 11030365
2-Chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 21077587
5-(Trifluoromethyl)pyrimidine-2,4-diamine
CID 21695408
N'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]ethane-1,2-diamine
CID 21698137
2-Amino-4-(t-butylamino)-5-fluoropyrimidine
CID 22121290

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 58008580) is 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)C(C)(C)C.
What is the InChIKey of 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PJEGFHRAOWWQHK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-10-17-6-7(9(16)19-10)12(13,14)15/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1.
What are the key properties of 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-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 2-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58008580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).