N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide

C14H10F3N5O3 — CID 3579305

IUPACN-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide
SMILESCn1c(=O)c2nc3ccc(NC(=O)C(F)(F)F)cc3nc2n(C)c1=O
InChIInChI=1S/C14H10F3N5O3/c1-21-10-9(11(23)22(2)13(21)25)19-7-4-3-6(5-8(7)20-10)18-12(24)14(15,16)17/h3-5H,1-2H3,(H,18,24)
InChIKeyOLUYJDBGWYPMNW-UHFFFAOYSA-N
MW353.26 g/mol
LogP0.68
Rot. Bonds1

About N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide

N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide (PubChem CID 3579305) has the molecular formula C14H10F3N5O3 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide
PubChem CID3579305
Molecular FormulaC14H10F3N5O3
Molecular Weight353.26 g/mol
Exact Mass353.07
IUPAC NameN-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide
SMILESCn1c(=O)c2nc3ccc(NC(=O)C(F)(F)F)cc3nc2n(C)c1=O
InChIInChI=1S/C14H10F3N5O3/c1-21-10-9(11(23)22(2)13(21)25)19-7-4-3-6(5-8(7)20-10)18-12(24)14(15,16)17/h3-5H,1-2H3,(H,18,24)
InChIKeyOLUYJDBGWYPMNW-UHFFFAOYSA-N
XLogP0.68
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide (CID 3579305) is N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide is Cn1c(=O)c2nc3ccc(NC(=O)C(F)(F)F)cc3nc2n(C)c1=O.
What is the InChIKey of N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide?
The InChIKey is OLUYJDBGWYPMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O3/c1-21-10-9(11(23)22(2)13(21)25)19-7-4-3-6(5-8(7)20-10)18-12(24)14(15,16)17/h3-5H,1-2H3,(H,18,24).
What are the key properties of N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide?
N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide has a molecular weight of 353.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3579305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).