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

C11H17F3N4OS — CID 106163521

IUPAC3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCNc1cc(NC(C)C(CO)SC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4OS/c1-6(7(5-19)20-3)16-9-4-8(15-2)17-10(18-9)11(12,13)14/h4,6-7,19H,5H2,1-3H3,(H2,15,16,17,18)
InChIKeyMREVSDPNHNQAQG-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.06
Rot. Bonds6

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

3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106163521) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106163521
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCNc1cc(NC(C)C(CO)SC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4OS/c1-6(7(5-19)20-3)16-9-4-8(15-2)17-10(18-9)11(12,13)14/h4,6-7,19H,5H2,1-3H3,(H2,15,16,17,18)
InChIKeyMREVSDPNHNQAQG-UHFFFAOYSA-N
XLogP2.06
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106163521) is 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CNc1cc(NC(C)C(CO)SC)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MREVSDPNHNQAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-6(7(5-19)20-3)16-9-4-8(15-2)17-10(18-9)11(12,13)14/h4,6-7,19H,5H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 310.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).