methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate

C22H31N3O6 — CID 22588150

IUPACmethyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCOC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C22H31N3O6/c1-15(2)31-13-7-11-23-19(26)8-5-4-6-12-25-20(27)17-10-9-16(21(28)30-3)14-18(17)24-22(25)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,26)(H,24,29)
InChIKeyNYPXPNVSYOMZFL-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.97
Rot. Bonds12

About methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate

methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate (PubChem CID 22588150) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
PubChem CID22588150
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namemethyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCOC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C22H31N3O6/c1-15(2)31-13-7-11-23-19(26)8-5-4-6-12-25-20(27)17-10-9-16(21(28)30-3)14-18(17)24-22(25)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,26)(H,24,29)
InChIKeyNYPXPNVSYOMZFL-UHFFFAOYSA-N
XLogP1.97
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
methyl 3-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 121020879
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 92866088
methyl 3-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 25335953
5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
methyl 4-oxo-3-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585782

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate (CID 22588150) is methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCOC(C)C)c(=O)[nH]c2c1.
What is the InChIKey of methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate?
The InChIKey is NYPXPNVSYOMZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-15(2)31-13-7-11-23-19(26)8-5-4-6-12-25-20(27)17-10-9-16(21(28)30-3)14-18(17)24-22(25)29/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,26)(H,24,29).
What are the key properties of methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate?
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 22588150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).