[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

C21H26N4O5 — CID 135758750

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C1=O
InChIInChI=1S/C21H26N4O5/c1-4-10-21(11-5-2)19(28)25(20(29)24-21)12-16(26)30-13(3)17-22-15-9-7-6-8-14(15)18(27)23-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,29)(H,22,23,27)/t13-/m0/s1
InChIKeyGARLJCBCWLLDJW-ZDUSSCGKSA-N
MW414.46 g/mol
LogP2.42
Rot. Bonds8

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (PubChem CID 135758750) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
PubChem CID135758750
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C1=O
InChIInChI=1S/C21H26N4O5/c1-4-10-21(11-5-2)19(28)25(20(29)24-21)12-16(26)30-13(3)17-22-15-9-7-6-8-14(15)18(27)23-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,29)(H,22,23,27)/t13-/m0/s1
InChIKeyGARLJCBCWLLDJW-ZDUSSCGKSA-N
XLogP2.42
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 135710825
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 135725466
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
phenyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8765116
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 135797209
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 135745593
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135817635
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (CID 135758750) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is CCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)C1=O.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The InChIKey is GARLJCBCWLLDJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-10-21(11-5-2)19(28)25(20(29)24-21)12-16(26)30-13(3)17-22-15-9-7-6-8-14(15)18(27)23-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,29)(H,22,23,27)/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate has a molecular weight of 414.46 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is sourced from PubChem (CID 135758750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).