3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one

C17H22ClN3O2 — CID 11232961

IUPAC3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
SMILESC=C[C@H](Cl)CNn1c([C@@H](O)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H22ClN3O2/c1-5-11(18)10-19-21-15(14(22)17(2,3)4)20-13-9-7-6-8-12(13)16(21)23/h5-9,11,14,19,22H,1,10H2,2-4H3/t11-,14+/m0/s1
InChIKeyNAUPRHUZALRIEP-SMDDNHRTSA-N
MW335.84 g/mol
LogP2.81
Rot. Bonds5

About 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one

3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one (PubChem CID 11232961) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
PubChem CID11232961
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
SMILESC=C[C@H](Cl)CNn1c([C@@H](O)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C17H22ClN3O2/c1-5-11(18)10-19-21-15(14(22)17(2,3)4)20-13-9-7-6-8-12(13)16(21)23/h5-9,11,14,19,22H,1,10H2,2-4H3/t11-,14+/m0/s1
InChIKeyNAUPRHUZALRIEP-SMDDNHRTSA-N
XLogP2.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
CID 101064428
3-(dimethylamino)-2-(1-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 101016156
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
CID 56641808
methyl (2R)-2-[[2-[(1S)-1-hydroxyethyl]-4-oxoquinazolin-3-yl]amino]-2-phenylpropanoate
CID 23255846
CID 164840749
CID 164840749
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
2-(1-chloroethyl)-3-(2-methoxy-2-methylpropyl)quinazolin-4-one
CID 104765099
3-amino-2-(dichloromethyl)quinazolin-4-one
CID 86167528
N-ethyl-3,3-dimethyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]butanamide
CID 42711283
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The IUPAC name of 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one (CID 11232961) is 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The canonical SMILES for 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one is C=C[C@H](Cl)CNn1c([C@@H](O)C(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The InChIKey is NAUPRHUZALRIEP-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-5-11(18)10-19-21-15(14(22)17(2,3)4)20-13-9-7-6-8-12(13)16(21)23/h5-9,11,14,19,22H,1,10H2,2-4H3/t11-,14+/m0/s1.
What are the key properties of 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one has a molecular weight of 335.84 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one is sourced from PubChem (CID 11232961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).