(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C15H16F3N9O2 — CID 27212474

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C15H16F3N9O2/c1-6-8(7(2)27-14(21-6)24-11(26-27)15(16,17)18)3-4-10(28)29-5-9-22-12(19)25-13(20)23-9/h3-5H2,1-2H3,(H4,19,20,22,23,25)
InChIKeyGEJLSVZRMIFGPP-UHFFFAOYSA-N
MW411.35 g/mol
LogP0.79
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27212474) has the molecular formula C15H16F3N9O2 and a molecular weight of 411.35 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID27212474
Molecular FormulaC15H16F3N9O2
Molecular Weight411.35 g/mol
Exact Mass411.14
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C15H16F3N9O2/c1-6-8(7(2)27-14(21-6)24-11(26-27)15(16,17)18)3-4-10(28)29-5-9-22-12(19)25-13(20)23-9/h3-5H2,1-2H3,(H4,19,20,22,23,25)
InChIKeyGEJLSVZRMIFGPP-UHFFFAOYSA-N
XLogP0.79
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27212474) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is GEJLSVZRMIFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N9O2/c1-6-8(7(2)27-14(21-6)24-11(26-27)15(16,17)18)3-4-10(28)29-5-9-22-12(19)25-13(20)23-9/h3-5H2,1-2H3,(H4,19,20,22,23,25).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 411.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27212474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).