4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C15H17F3N8S — CID 130419640

IUPAC4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2sc(C(C)(C)n3cncn3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H17F3N8S/c1-8-11(27-12(23-8)14(2,3)26-7-20-6-22-26)25-13-21-5-9(15(16,17)18)10(19-4)24-13/h5-7H,1-4H3,(H2,19,21,24,25)
InChIKeyYMWMMESTSJOVTR-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.42
Rot. Bonds5

About 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 130419640) has the molecular formula C15H17F3N8S and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID130419640
Molecular FormulaC15H17F3N8S
Molecular Weight398.42 g/mol
Exact Mass398.12
IUPAC Name4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2sc(C(C)(C)n3cncn3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C15H17F3N8S/c1-8-11(27-12(23-8)14(2,3)26-7-20-6-22-26)25-13-21-5-9(15(16,17)18)10(19-4)24-13/h5-7H,1-4H3,(H2,19,21,24,25)
InChIKeyYMWMMESTSJOVTR-UHFFFAOYSA-N
XLogP3.42
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 130419640) is 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2sc(C(C)(C)n3cncn3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is YMWMMESTSJOVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N8S/c1-8-11(27-12(23-8)14(2,3)26-7-20-6-22-26)25-13-21-5-9(15(16,17)18)10(19-4)24-13/h5-7H,1-4H3,(H2,19,21,24,25).
What are the key properties of 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 398.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[4-methyl-2-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130419640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).