3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol

C12H19F3N4OS — CID 71874713

IUPAC3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(N(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-7(8(6-20)21-4)16-11-17-9(12(13,14)15)5-10(18-11)19(2)3/h5,7-8,20H,6H2,1-4H3,(H,16,17,18)
InChIKeyFYRMIRNYJHYIRC-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.09
Rot. Bonds6

About 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 71874713) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID71874713
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1nc(N(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-7(8(6-20)21-4)16-11-17-9(12(13,14)15)5-10(18-11)19(2)3/h5,7-8,20H,6H2,1-4H3,(H,16,17,18)
InChIKeyFYRMIRNYJHYIRC-UHFFFAOYSA-N
XLogP2.09
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol (CID 71874713) is 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1nc(N(C)C)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is FYRMIRNYJHYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-7(8(6-20)21-4)16-11-17-9(12(13,14)15)5-10(18-11)19(2)3/h5,7-8,20H,6H2,1-4H3,(H,16,17,18).
What are the key properties of 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 324.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 71874713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).