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

C11H14F3N7 — CID 106304408

IUPAC4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCn1cnnc1CNc1cc(NC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N7/c1-3-21-6-17-20-9(21)5-16-8-4-7(15-2)18-10(19-8)11(12,13)14/h4,6H,3,5H2,1-2H3,(H2,15,16,18,19)
InChIKeyBBGZCFFHGSJEET-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.76
Rot. Bonds5

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

4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106304408) has the molecular formula C11H14F3N7 and a molecular weight of 301.28 g/mol. Its IUPAC name is 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106304408
Molecular FormulaC11H14F3N7
Molecular Weight301.28 g/mol
Exact Mass301.13
IUPAC Name4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCn1cnnc1CNc1cc(NC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N7/c1-3-21-6-17-20-9(21)5-16-8-4-7(15-2)18-10(19-8)11(12,13)14/h4,6H,3,5H2,1-2H3,(H2,15,16,18,19)
InChIKeyBBGZCFFHGSJEET-UHFFFAOYSA-N
XLogP1.76
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106304408) is 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCn1cnnc1CNc1cc(NC)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is BBGZCFFHGSJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N7/c1-3-21-6-17-20-9(21)5-16-8-4-7(15-2)18-10(19-8)11(12,13)14/h4,6H,3,5H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 301.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106304408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).