(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

C16H11F3N8O2 — CID 10549183

IUPAC(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESNc1nc(N)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1
InChIInChI=1S/C16H11F3N8O2/c17-16(18,19)15(26-27-15)8-3-1-7(2-4-8)13(28)29-6-9-5-22-12-10(23-9)11(20)24-14(21)25-12/h1-5H,6H2,(H4,20,21,22,24,25)
InChIKeyWBMRUXMHJGIROZ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.12
Rot. Bonds4

About (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate

(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (PubChem CID 10549183) has the molecular formula C16H11F3N8O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.

Molecular Properties

Compound Name(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
PubChem CID10549183
Molecular FormulaC16H11F3N8O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC Name(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
SMILESNc1nc(N)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1
InChIInChI=1S/C16H11F3N8O2/c17-16(18,19)15(26-27-15)8-3-1-7(2-4-8)13(28)29-6-9-5-22-12-10(23-9)11(20)24-14(21)25-12/h1-5H,6H2,(H4,20,21,22,24,25)
InChIKeyWBMRUXMHJGIROZ-UHFFFAOYSA-N
XLogP2.12
TPSA154.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The IUPAC name of (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate (CID 10549183) is (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate.
What is the SMILES notation for (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The canonical SMILES for (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is Nc1nc(N)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1.
What is the InChIKey of (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
The InChIKey is WBMRUXMHJGIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N8O2/c17-16(18,19)15(26-27-15)8-3-1-7(2-4-8)13(28)29-6-9-5-22-12-10(23-9)11(20)24-14(21)25-12/h1-5H,6H2,(H4,20,21,22,24,25).
What are the key properties of (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate?
(2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate has a molecular weight of 404.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate is sourced from PubChem (CID 10549183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).