6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C12H17F3N4S — CID 106972627

IUPAC6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCSc1cc(NCC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C12H17F3N4S/c1-20-11-4-10(17-8-18-11)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,8-9H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyCSBICSLAUDQWGA-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.49
Rot. Bonds5

About 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine

6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 106972627) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID106972627
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCSc1cc(NCC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C12H17F3N4S/c1-20-11-4-10(17-8-18-11)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,8-9H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyCSBICSLAUDQWGA-UHFFFAOYSA-N
XLogP2.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

4-Isobutylsulfanyl-2,6-diisobutylamino-pyrimidine
CID 25130897
6-[2-(dimethylamino)ethylsulfanyl]-N-propan-2-ylpyrimidin-4-amine
CID 172436450
N,N-dimethyl-2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethanamine
CID 172437025
N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethyl]acetamide
CID 172438615
Pyrimidine, 4-methylamino-6-methylthio-
CID 79006689
6-(methylsulfanyl)-N-propylpyrimidin-4-amine
CID 80885847
6-methylsulfanyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 105940426
6-methylsulfanyl-N-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-amine
CID 106215025
6-methylsulfanyl-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 106293804
6-methylsulfanyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106430892
N-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774887
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774890

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 106972627) is 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is CSc1cc(NCC2CCN(CC(F)(F)F)C2)ncn1.
What is the InChIKey of 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is CSBICSLAUDQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-20-11-4-10(17-8-18-11)16-5-9-2-3-19(6-9)7-12(13,14)15/h4,8-9H,2-3,5-7H2,1H3,(H,16,17,18).
What are the key properties of 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 306.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 106972627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).