2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid

C19H25N3O5 — CID 4834295

IUPAC2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C19H25N3O5/c1-12(2)16(18(25)26)21-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-19(22)27/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,20,27)(H,21,23)(H,25,26)
InChIKeyOWDWDFUDMKDEDG-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.48
Rot. Bonds9

About 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid

2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid (PubChem CID 4834295) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
PubChem CID4834295
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C19H25N3O5/c1-12(2)16(18(25)26)21-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-19(22)27/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,20,27)(H,21,23)(H,25,26)
InChIKeyOWDWDFUDMKDEDG-UHFFFAOYSA-N
XLogP1.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51393472
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(1-methylpyrazol-3-yl)butanamide
CID 125432106
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663
N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 125431694
6-(2,4-dioxo-1H-quinazolin-3-yl)-N-(furan-2-ylmethyl)hexanamide
CID 4639143
N-(3,4-dimethoxyphenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4909918

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid (CID 4834295) is 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCCCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid?
The InChIKey is OWDWDFUDMKDEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12(2)16(18(25)26)21-15(23)10-4-3-7-11-22-17(24)13-8-5-6-9-14(13)20-19(22)27/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,20,27)(H,21,23)(H,25,26).
What are the key properties of 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid?
2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid has a molecular weight of 375.43 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 4834295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).