2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H17F3N4S2 — CID 75422707

IUPAC2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(NC2CCSC2)nc(NC2CCSC2)n1
InChIInChI=1S/C13H17F3N4S2/c14-13(15,16)10-5-11(17-8-1-3-21-6-8)20-12(19-10)18-9-2-4-22-7-9/h5,8-9H,1-4,6-7H2,(H2,17,18,19,20)
InChIKeyZNTAMOXBMKXAIP-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.33
Rot. Bonds4

About 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 75422707) has the molecular formula C13H17F3N4S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID75422707
Molecular FormulaC13H17F3N4S2
Molecular Weight350.44 g/mol
Exact Mass350.08
IUPAC Name2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(NC2CCSC2)nc(NC2CCSC2)n1
InChIInChI=1S/C13H17F3N4S2/c14-13(15,16)10-5-11(17-8-1-3-21-6-8)20-12(19-10)18-9-2-4-22-7-9/h5,8-9H,1-4,6-7H2,(H2,17,18,19,20)
InChIKeyZNTAMOXBMKXAIP-UHFFFAOYSA-N
XLogP3.33
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 75422707) is 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cc(NC2CCSC2)nc(NC2CCSC2)n1.
What is the InChIKey of 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZNTAMOXBMKXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S2/c14-13(15,16)10-5-11(17-8-1-3-21-6-8)20-12(19-10)18-9-2-4-22-7-9/h5,8-9H,1-4,6-7H2,(H2,17,18,19,20).
What are the key properties of 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 350.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 75422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).