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

C20H27N3O5 — CID 4091974

IUPACmethyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C20H27N3O5/c1-3-4-11-21-17(24)8-6-5-7-12-23-18(25)15-10-9-14(19(26)28-2)13-16(15)22-20(23)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyPUHGRYOMQUIXLB-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.95
Rot. Bonds10

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

methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 4091974) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID4091974
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C20H27N3O5/c1-3-4-11-21-17(24)8-6-5-7-12-23-18(25)15-10-9-14(19(26)28-2)13-16(15)22-20(23)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyPUHGRYOMQUIXLB-UHFFFAOYSA-N
XLogP1.95
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.95
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-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
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
N-butyl-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 22423308
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654
methyl 3-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 25335953
methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
methyl 3-[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42586032
methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 92866088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 4091974) is methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is CCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is PUHGRYOMQUIXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-4-11-21-17(24)8-6-5-7-12-23-18(25)15-10-9-14(19(26)28-2)13-16(15)22-20(23)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,27).
What are the key properties of methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4091974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).