2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H18F3N5S — CID 106327611

IUPAC2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCN2CCSCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5S/c1-16-11-18-9(12(13,14)15)8-10(19-11)17-2-3-20-4-6-21-7-5-20/h8H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyQGJCVVALHFJDQD-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.00
Rot. Bonds5

About 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 106327611) has the molecular formula C12H18F3N5S and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID106327611
Molecular FormulaC12H18F3N5S
Molecular Weight321.37 g/mol
Exact Mass321.12
IUPAC Name2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCN2CCSCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5S/c1-16-11-18-9(12(13,14)15)8-10(19-11)17-2-3-20-4-6-21-7-5-20/h8H,2-7H2,1H3,(H2,16,17,18,19)
InChIKeyQGJCVVALHFJDQD-UHFFFAOYSA-N
XLogP2.00
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 106327611) is 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NCCN2CCSCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QGJCVVALHFJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5S/c1-16-11-18-9(12(13,14)15)8-10(19-11)17-2-3-20-4-6-21-7-5-20/h8H,2-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 321.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 106327611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).