[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate

C19H15N3O3 — CID 135890278

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CC#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15N3O3/c1-12(17-21-16-9-5-4-8-15(16)18(23)22-17)25-19(24)14-7-3-2-6-13(14)10-11-20/h2-9,12H,10H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyIXTGUIRGXMLOFI-LBPRGKRZSA-N
MW333.35 g/mol
LogP2.91
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate (PubChem CID 135890278) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
PubChem CID135890278
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1CC#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15N3O3/c1-12(17-21-16-9-5-4-8-15(16)18(23)22-17)25-19(24)14-7-3-2-6-13(14)10-11-20/h2-9,12H,10H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyIXTGUIRGXMLOFI-LBPRGKRZSA-N
XLogP2.91
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 135560860
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 135928214
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate (CID 135890278) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate is C[C@H](OC(=O)c1ccccc1CC#N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate?
The InChIKey is IXTGUIRGXMLOFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12(17-21-16-9-5-4-8-15(16)18(23)22-17)25-19(24)14-7-3-2-6-13(14)10-11-20/h2-9,12H,10H2,1H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate has a molecular weight of 333.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate is sourced from PubChem (CID 135890278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).