4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid

C16H11F3N6O4 — CID 22001058

IUPAC4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid
SMILESNc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1C(=O)C(F)(F)F
InChIInChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25-11-10(12(26)24-15(25)20)23-9(6-22-11)5-21-8-3-1-7(2-4-8)13(27)28/h1-4,6,21H,5H2,(H,27,28)(H2,20,24,26)
InChIKeyWDDWMAIDQXKZTK-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.28
Rot. Bonds4

About 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid

4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid (PubChem CID 22001058) has the molecular formula C16H11F3N6O4 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid
PubChem CID22001058
Molecular FormulaC16H11F3N6O4
Molecular Weight408.30 g/mol
Exact Mass408.08
IUPAC Name4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid
SMILESNc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1C(=O)C(F)(F)F
InChIInChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25-11-10(12(26)24-15(25)20)23-9(6-22-11)5-21-8-3-1-7(2-4-8)13(27)28/h1-4,6,21H,5H2,(H,27,28)(H2,20,24,26)
InChIKeyWDDWMAIDQXKZTK-UHFFFAOYSA-N
XLogP1.28
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid (CID 22001058) is 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid is Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1C(=O)C(F)(F)F.
What is the InChIKey of 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid?
The InChIKey is WDDWMAIDQXKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25-11-10(12(26)24-15(25)20)23-9(6-22-11)5-21-8-3-1-7(2-4-8)13(27)28/h1-4,6,21H,5H2,(H,27,28)(H2,20,24,26).
What are the key properties of 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid?
4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid has a molecular weight of 408.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-oxo-1-(2,2,2-trifluoroacetyl)pteridin-6-yl]methylamino]benzoic acid is sourced from PubChem (CID 22001058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).