methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate

C26H30N4O6 — CID 27371261

IUPACmethyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H30N4O6/c1-17(2)27-22(31)10-6-7-15-29-24(33)20-8-4-5-9-21(20)30(26(29)35)16-23(32)28-19-13-11-18(12-14-19)25(34)36-3/h4-5,8-9,11-14,17H,6-7,10,15-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyDUYJKNZNEKWMGP-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.28
Rot. Bonds10

About methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate (PubChem CID 27371261) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate
PubChem CID27371261
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H30N4O6/c1-17(2)27-22(31)10-6-7-15-29-24(33)20-8-4-5-9-21(20)30(26(29)35)16-23(32)28-19-13-11-18(12-14-19)25(34)36-3/h4-5,8-9,11-14,17H,6-7,10,15-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyDUYJKNZNEKWMGP-UHFFFAOYSA-N
XLogP2.28
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

5-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762797
5-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50763061
5-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-methylpropyl)pentanamide
CID 50763120
5-[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylpentanamide
CID 50763150
5-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762752
5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762906
5-[2,4-dioxo-1-[2-oxo-2-(3-phenylpropylamino)ethyl]quinazolin-3-yl]-N-propan-2-ylpentanamide
CID 27371259
5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
CID 50762808
5-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50763028
5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide
CID 50762879
2-(2,4-dioxo-3-pentylquinazolin-1-yl)-N-(4-fluorophenyl)acetamide
CID 46860909
5-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(4-methylphenyl)pentanamide
CID 50762788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate (CID 27371261) is methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate?
The InChIKey is DUYJKNZNEKWMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-17(2)27-22(31)10-6-7-15-29-24(33)20-8-4-5-9-21(20)30(26(29)35)16-23(32)28-19-13-11-18(12-14-19)25(34)36-3/h4-5,8-9,11-14,17H,6-7,10,15-16H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate has a molecular weight of 494.55 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27371261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).