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

C24H26ClN3O5 — CID 4091982

IUPACmethyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H26ClN3O5/c1-33-23(31)17-8-11-19-20(15-17)27-24(32)28(22(19)30)14-4-2-3-5-21(29)26-13-12-16-6-9-18(25)10-7-16/h6-11,15H,2-5,12-14H2,1H3,(H,26,29)(H,27,32)
InChIKeyXIEZJLSHJMCQIR-UHFFFAOYSA-N
MW471.94 g/mol
LogP3.05
Rot. Bonds10

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

methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 4091982) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID4091982
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Namemethyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C24H26ClN3O5/c1-33-23(31)17-8-11-19-20(15-17)27-24(32)28(22(19)30)14-4-2-3-5-21(29)26-13-12-16-6-9-18(25)10-7-16/h6-11,15H,2-5,12-14H2,1H3,(H,26,29)(H,27,32)
InChIKeyXIEZJLSHJMCQIR-UHFFFAOYSA-N
XLogP3.05
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.05
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-[2-(4-chlorophenyl)ethylamino]-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

Related Compounds

methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 121020879
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 4103924
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 46506321
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 4068208
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 166180675
methyl 3-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 25335953
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 4091982) is methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is XIEZJLSHJMCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-33-23(31)17-8-11-19-20(15-17)27-24(32)28(22(19)30)14-4-2-3-5-21(29)26-13-12-16-6-9-18(25)10-7-16/h6-11,15H,2-5,12-14H2,1H3,(H,26,29)(H,27,32).
What are the key properties of methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4091982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).