2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C11H15F3N4S — CID 114565933

IUPAC2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCCSC2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4S/c1-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-2-4-19-6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyUNPBPRGTXYLQEF-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.84
Rot. Bonds3

About 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565933) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565933
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCCSC2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4S/c1-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-2-4-19-6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyUNPBPRGTXYLQEF-UHFFFAOYSA-N
XLogP2.84
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565933) is 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NC2CCCSC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UNPBPRGTXYLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-15-10-17-8(11(12,13)14)5-9(18-10)16-7-3-2-4-19-6-7/h5,7H,2-4,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 292.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-(thian-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).