2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C17H22N2O4 — CID 137300073

IUPAC2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCC(C)OCCOC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N2O4/c1-12(2)22-10-11-23-16(20)9-5-8-15-18-14-7-4-3-6-13(14)17(21)19-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,19,21)
InChIKeyRULZRARVAIQCFU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.21
Rot. Bonds8

About 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate

2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 137300073) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
PubChem CID137300073
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESCC(C)OCCOC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H22N2O4/c1-12(2)22-10-11-23-16(20)9-5-8-15-18-14-7-4-3-6-13(14)17(21)19-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,19,21)
InChIKeyRULZRARVAIQCFU-UHFFFAOYSA-N
XLogP2.21
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782954
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
N-(1-aminopropan-2-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137122484
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135783007
(4-tert-butyl-2-methylphenyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137281056
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135738591
N-methyl-4-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenoxyethyl)butanamide
CID 135976954
oxolan-2-ylmethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300052

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 137300073) is 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate is CC(C)OCCOC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The InChIKey is RULZRARVAIQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(2)22-10-11-23-16(20)9-5-8-15-18-14-7-4-3-6-13(14)17(21)19-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,18,19,21).
What are the key properties of 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 318.37 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 137300073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).