2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H14F3N5S — CID 114565229

IUPAC2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC(C)c2nc(C)cs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N5S/c1-6-5-21-10(17-6)7(2)18-9-4-8(12(13,14)15)19-11(16-3)20-9/h4-5,7H,1-3H3,(H2,16,18,19,20)
InChIKeyNAGQCRGCHLFUDQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.48
Rot. Bonds4

About 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565229) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565229
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC Name2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC(C)c2nc(C)cs2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N5S/c1-6-5-21-10(17-6)7(2)18-9-4-8(12(13,14)15)19-11(16-3)20-9/h4-5,7H,1-3H3,(H2,16,18,19,20)
InChIKeyNAGQCRGCHLFUDQ-UHFFFAOYSA-N
XLogP3.48
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.48
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-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565229) is 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NC(C)c2nc(C)cs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NAGQCRGCHLFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c1-6-5-21-10(17-6)7(2)18-9-4-8(12(13,14)15)19-11(16-3)20-9/h4-5,7H,1-3H3,(H2,16,18,19,20).
What are the key properties of 2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-methyl-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 317.34 g/mol, XLogP of 3.48, 4 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-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).