3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C20H17N5O5 — CID 56528209

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(Cn1nnc2ccccc2c1=O)OCCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H17N5O5/c26-17(12-25-19(28)14-7-2-4-9-16(14)22-23-25)30-11-5-10-24-18(27)13-6-1-3-8-15(13)21-20(24)29/h1-4,6-9H,5,10-12H2,(H,21,29)
InChIKeyCWFYEPNZHZPLHO-UHFFFAOYSA-N
MW407.39 g/mol
LogP0.43
Rot. Bonds6

About 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 56528209) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
PubChem CID56528209
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(Cn1nnc2ccccc2c1=O)OCCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H17N5O5/c26-17(12-25-19(28)14-7-2-4-9-16(14)22-23-25)30-11-5-10-24-18(27)13-6-1-3-8-15(13)21-20(24)29/h1-4,6-9H,5,10-12H2,(H,21,29)
InChIKeyCWFYEPNZHZPLHO-UHFFFAOYSA-N
XLogP0.43
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate with MolForge

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(2-fluorophenyl)propanoate
CID 56528167
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 3-(2-chlorophenyl)propanoate
CID 56528222
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
4-[acetyl-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]amino]butyl 4-(2,4-dioxo-1H-quinazolin-3-yl)butanoate
CID 140558184
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 56528156
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
3-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]-1,2,3-benzotriazin-4-one
CID 7529241
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide
CID 18527687
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 56528176
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 1-ethylindole-2-carboxylate
CID 56528605

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 56528209) is 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is O=C(Cn1nnc2ccccc2c1=O)OCCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The InChIKey is CWFYEPNZHZPLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c26-17(12-25-19(28)14-7-2-4-9-16(14)22-23-25)30-11-5-10-24-18(27)13-6-1-3-8-15(13)21-20(24)29/h1-4,6-9H,5,10-12H2,(H,21,29).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 407.39 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 56528209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).