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

C14H15F3N8S — CID 130419522

IUPAC4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2sc(C(C)n3cncn3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H15F3N8S/c1-7-11(26-12(22-7)8(2)25-6-19-5-21-25)24-13-20-4-9(14(15,16)17)10(18-3)23-13/h4-6,8H,1-3H3,(H2,18,20,23,24)
InChIKeyGBUDTEBNFHZCRM-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.25
Rot. Bonds5

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

4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 130419522) has the molecular formula C14H15F3N8S and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID130419522
Molecular FormulaC14H15F3N8S
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2sc(C(C)n3cncn3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C14H15F3N8S/c1-7-11(26-12(22-7)8(2)25-6-19-5-21-25)24-13-20-4-9(14(15,16)17)10(18-3)23-13/h4-6,8H,1-3H3,(H2,18,20,23,24)
InChIKeyGBUDTEBNFHZCRM-UHFFFAOYSA-N
XLogP3.25
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.25
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-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 130419522) is 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-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-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2sc(C(C)n3cncn3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GBUDTEBNFHZCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N8S/c1-7-11(26-12(22-7)8(2)25-6-19-5-21-25)24-13-20-4-9(14(15,16)17)10(18-3)23-13/h4-6,8H,1-3H3,(H2,18,20,23,24).
What are the key properties of 4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[4-methyl-2-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 384.39 g/mol, XLogP of 3.25, 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-[1-(1,2,4-triazol-1-yl)ethyl]-1,3-thiazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130419522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).