methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C23H25N3O5 — CID 4091973

IUPACmethyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25N3O5/c1-31-22(29)17-11-12-18-19(14-17)25-23(30)26(21(18)28)13-7-3-6-10-20(27)24-15-16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,27)(H,25,30)
InChIKeyDKPHTOFIEPUZPL-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.35
Rot. Bonds9

About methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 4091973) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID4091973
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25N3O5/c1-31-22(29)17-11-12-18-19(14-17)25-23(30)26(21(18)28)13-7-3-6-10-20(27)24-15-16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,27)(H,25,30)
InChIKeyDKPHTOFIEPUZPL-UHFFFAOYSA-N
XLogP2.35
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 4091973) is methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is DKPHTOFIEPUZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-22(29)17-11-12-18-19(14-17)25-23(30)26(21(18)28)13-7-3-6-10-20(27)24-15-16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,27)(H,25,30).
What are the key properties of methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4091973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).