2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one

C26H31N3O2 — CID 10621889

IUPAC2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one
SMILESCC(C)C(=O)[C@H]1[C@H](c2ccccc2)N1n1c([C@@H](C)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C26H31N3O2/c1-16(2)23(30)22-21(18-12-8-7-9-13-18)28(22)29-24(17(3)26(4,5)6)27-20-15-11-10-14-19(20)25(29)31/h7-17,21-22H,1-6H3/t17-,21+,22-,28?/m1/s1
InChIKeyOLEZKLCDYHUWQS-AYJOWBDTSA-N
MW417.55 g/mol
LogP4.83
Rot. Bonds5

About 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one

2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one (PubChem CID 10621889) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one
PubChem CID10621889
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one
SMILESCC(C)C(=O)[C@H]1[C@H](c2ccccc2)N1n1c([C@@H](C)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C26H31N3O2/c1-16(2)23(30)22-21(18-12-8-7-9-13-18)28(22)29-24(17(3)26(4,5)6)27-20-15-11-10-14-19(20)25(29)31/h7-17,21-22H,1-6H3/t17-,21+,22-,28?/m1/s1
InChIKeyOLEZKLCDYHUWQS-AYJOWBDTSA-N
XLogP4.83
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 73317107
3-(dimethylamino)-2-(1-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 101016156
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
CID 164840749
CID 164840749
3-(8-azabicyclo[5.1.0]octa-2,4-dien-8-yl)-2-propan-2-ylquinazolin-4-one
CID 11109143
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
methyl (2R)-2-[[2-[(1S)-1-hydroxyethyl]-4-oxoquinazolin-3-yl]amino]-2-phenylpropanoate
CID 23255846
2-ethyl-3-[(2S,3S)-2-phenyl-3-triethylsilylaziridin-1-yl]quinazolin-4-one
CID 102068830
N-ethyl-3,3-dimethyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]butanamide
CID 42711283

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one?
The IUPAC name of 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one (CID 10621889) is 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one?
The canonical SMILES for 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one is CC(C)C(=O)[C@H]1[C@H](c2ccccc2)N1n1c([C@@H](C)C(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one?
The InChIKey is OLEZKLCDYHUWQS-AYJOWBDTSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16(2)23(30)22-21(18-12-8-7-9-13-18)28(22)29-24(17(3)26(4,5)6)27-20-15-11-10-14-19(20)25(29)31/h7-17,21-22H,1-6H3/t17-,21+,22-,28?/m1/s1.
What are the key properties of 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one?
2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one has a molecular weight of 417.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one is sourced from PubChem (CID 10621889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).