methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate

C16H12F3N7O2 — CID 121383831

IUPACmethyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(N)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIInChI=1S/C16H12F3N7O2/c1-28-13(27)10-7-8(5-6-21-10)22-15-25-12(24-14(20)26-15)9-3-2-4-11(23-9)16(17,18)19/h2-7H,1H3,(H3,20,21,22,24,25,26)
InChIKeyOUHXREPWUNNCLB-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate

methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 121383831) has the molecular formula C16H12F3N7O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate
PubChem CID121383831
Molecular FormulaC16H12F3N7O2
Molecular Weight391.31 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2nc(N)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIInChI=1S/C16H12F3N7O2/c1-28-13(27)10-7-8(5-6-21-10)22-15-25-12(24-14(20)26-15)9-3-2-4-11(23-9)16(17,18)19/h2-7H,1H3,(H3,20,21,22,24,25,26)
InChIKeyOUHXREPWUNNCLB-UHFFFAOYSA-N
XLogP2.46
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate (CID 121383831) is methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate is COC(=O)c1cc(Nc2nc(N)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1.
What is the InChIKey of methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate?
The InChIKey is OUHXREPWUNNCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N7O2/c1-28-13(27)10-7-8(5-6-21-10)22-15-25-12(24-14(20)26-15)9-3-2-4-11(23-9)16(17,18)19/h2-7H,1H3,(H3,20,21,22,24,25,26).
What are the key properties of methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate?
methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate has a molecular weight of 391.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 121383831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).