3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol

C7H9F3N4OS — CID 63900851

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESNc1cc(N)nc(SCC(O)C(F)(F)F)n1
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)3(15)2-16-6-13-4(11)1-5(12)14-6/h1,3,15H,2H2,(H4,11,12,13,14)
InChIKeyLFKUYBDTIANOFV-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.66
Rot. Bonds3

About 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 63900851) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID63900851
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESNc1cc(N)nc(SCC(O)C(F)(F)F)n1
InChIInChI=1S/C7H9F3N4OS/c8-7(9,10)3(15)2-16-6-13-4(11)1-5(12)14-6/h1,3,15H,2H2,(H4,11,12,13,14)
InChIKeyLFKUYBDTIANOFV-UHFFFAOYSA-N
XLogP0.66
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol (CID 63900851) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol is Nc1cc(N)nc(SCC(O)C(F)(F)F)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is LFKUYBDTIANOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c8-7(9,10)3(15)2-16-6-13-4(11)1-5(12)14-6/h1,3,15H,2H2,(H4,11,12,13,14).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol?
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 254.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).