3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one

C14H15F3N6O2 — CID 67275824

IUPAC3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one
SMILESNc1nc(N)c(N)c(OCc2ccc(C(N)C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)10(24)8(18)7-3-1-6(2-4-7)5-25-12-9(19)11(20)22-13(21)23-12/h1-4,8H,5,18-19H2,(H4,20,21,22,23)
InChIKeyNVCWTFOVQOMVJL-UHFFFAOYSA-N
MW356.31 g/mol
LogP0.93
Rot. Bonds5

About 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one

3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one (PubChem CID 67275824) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one
PubChem CID67275824
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one
SMILESNc1nc(N)c(N)c(OCc2ccc(C(N)C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)10(24)8(18)7-3-1-6(2-4-7)5-25-12-9(19)11(20)22-13(21)23-12/h1-4,8H,5,18-19H2,(H4,20,21,22,23)
InChIKeyNVCWTFOVQOMVJL-UHFFFAOYSA-N
XLogP0.93
TPSA156.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one?
The IUPAC name of 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one (CID 67275824) is 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one?
The canonical SMILES for 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one is Nc1nc(N)c(N)c(OCc2ccc(C(N)C(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one?
The InChIKey is NVCWTFOVQOMVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2/c15-14(16,17)10(24)8(18)7-3-1-6(2-4-7)5-25-12-9(19)11(20)22-13(21)23-12/h1-4,8H,5,18-19H2,(H4,20,21,22,23).
What are the key properties of 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one?
3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one has a molecular weight of 356.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-3-[4-[(2,5,6-triaminopyrimidin-4-yl)oxymethyl]phenyl]propan-2-one is sourced from PubChem (CID 67275824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).