4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C18H13F3N6O5 — CID 136661813

IUPAC4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H13F3N6O5/c1-8(28)23-17-25-13-12(14(29)26-17)24-10(6-22-13)7-27(16(32)18(19,20)21)11-4-2-9(3-5-11)15(30)31/h2-6H,7H2,1H3,(H,30,31)(H2,22,23,25,26,28,29)
InChIKeyIJURIOBWKKTFOW-UHFFFAOYSA-N
MW450.33 g/mol
LogP1.47
Rot. Bonds5

About 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 136661813) has the molecular formula C18H13F3N6O5 and a molecular weight of 450.33 g/mol. Its IUPAC name is 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID136661813
Molecular FormulaC18H13F3N6O5
Molecular Weight450.33 g/mol
Exact Mass450.09
IUPAC Name4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCC(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C18H13F3N6O5/c1-8(28)23-17-25-13-12(14(29)26-17)24-10(6-22-13)7-27(16(32)18(19,20)21)11-4-2-9(3-5-11)15(30)31/h2-6H,7H2,1H3,(H,30,31)(H2,22,23,25,26,28,29)
InChIKeyIJURIOBWKKTFOW-UHFFFAOYSA-N
XLogP1.47
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 136661813) is 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CC(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is IJURIOBWKKTFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O5/c1-8(28)23-17-25-13-12(14(29)26-17)24-10(6-22-13)7-27(16(32)18(19,20)21)11-4-2-9(3-5-11)15(30)31/h2-6H,7H2,1H3,(H,30,31)(H2,22,23,25,26,28,29).
What are the key properties of 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 450.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 136661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).