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

C17H13F3N6O4 — CID 137129766

IUPAC4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C17H13F3N6O4/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27)
InChIKeyRCKVSNZYOUTPFZ-UHFFFAOYSA-N
MW422.32 g/mol
LogP1.55
Rot. Bonds5

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

4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 137129766) has the molecular formula C17H13F3N6O4 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID137129766
Molecular FormulaC17H13F3N6O4
Molecular Weight422.32 g/mol
Exact Mass422.10
IUPAC Name4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C17H13F3N6O4/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27)
InChIKeyRCKVSNZYOUTPFZ-UHFFFAOYSA-N
XLogP1.55
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 137129766) is 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CNc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is RCKVSNZYOUTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O4/c1-21-16-24-12-11(13(27)25-16)23-9(6-22-12)7-26(15(30)17(18,19)20)10-4-2-8(3-5-10)14(28)29/h2-6H,7H2,1H3,(H,28,29)(H2,21,22,24,25,27).
What are the key properties of 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 422.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 137129766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).