2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C12H14F3N5S — CID 80840288

IUPAC2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCCNc1cc(-n2ccc(C(F)(F)F)n2)nc(SC)n1
InChIInChI=1S/C12H14F3N5S/c1-3-5-16-9-7-10(18-11(17-9)21-2)20-6-4-8(19-20)12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,18)
InChIKeyNVLYWMNLYUISCQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.22
Rot. Bonds5

About 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 80840288) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID80840288
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Name2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCCNc1cc(-n2ccc(C(F)(F)F)n2)nc(SC)n1
InChIInChI=1S/C12H14F3N5S/c1-3-5-16-9-7-10(18-11(17-9)21-2)20-6-4-8(19-20)12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,18)
InChIKeyNVLYWMNLYUISCQ-UHFFFAOYSA-N
XLogP3.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 80938482
4-N-methyl-2-methylsulfanyl-6-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791496
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
5-fluoro-N-propyl-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 80857272
1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674572
6-(2-methylpyrrolidin-1-yl)-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80791344
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 104961797
N-methyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 114566081
2-methylsulfanyl-N-propyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-amine
CID 80877951
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397
6-(2,2-dimethylmorpholin-4-yl)-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80789621

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 80840288) is 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is CCCNc1cc(-n2ccc(C(F)(F)F)n2)nc(SC)n1.
What is the InChIKey of 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is NVLYWMNLYUISCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c1-3-5-16-9-7-10(18-11(17-9)21-2)20-6-4-8(19-20)12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,18).
What are the key properties of 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 317.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-propyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 80840288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).