2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate

C21H19F3N6O6 — CID 137289077

IUPAC2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCC(C)COC(=O)OC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O6/c1-10(2)9-35-20(34)36-17(32)11-3-5-13(6-4-11)30(18(33)21(22,23)24)8-12-7-26-15-14(27-12)16(31)29-19(25)28-15/h3-7,10H,8-9H2,1-2H3,(H3,25,26,28,29,31)
InChIKeyMFOJUSHZMNQJAG-UHFFFAOYSA-N
MW508.41 g/mol
LogP2.34
Rot. Bonds6

About 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate

2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 137289077) has the molecular formula C21H19F3N6O6 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID137289077
Molecular FormulaC21H19F3N6O6
Molecular Weight508.41 g/mol
Exact Mass508.13
IUPAC Name2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCC(C)COC(=O)OC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O6/c1-10(2)9-35-20(34)36-17(32)11-3-5-13(6-4-11)30(18(33)21(22,23)24)8-12-7-26-15-14(27-12)16(31)29-19(25)28-15/h3-7,10H,8-9H2,1-2H3,(H3,25,26,28,29,31)
InChIKeyMFOJUSHZMNQJAG-UHFFFAOYSA-N
XLogP2.34
TPSA170.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 137289077) is 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate is CC(C)COC(=O)OC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is MFOJUSHZMNQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O6/c1-10(2)9-35-20(34)36-17(32)11-3-5-13(6-4-11)30(18(33)21(22,23)24)8-12-7-26-15-14(27-12)16(31)29-19(25)28-15/h3-7,10H,8-9H2,1-2H3,(H3,25,26,28,29,31).
What are the key properties of 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 508.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 137289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).