2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one

C19H17N3O — CID 124560631

IUPAC2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC#CC[C@@H](N)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N3O/c1-3-8-15(20)18-21-16-12-7-9-13(2)17(16)19(23)22(18)14-10-5-4-6-11-14/h1,4-7,9-12,15H,8,20H2,2H3/t15-/m1/s1
InChIKeyCKMVNSMILBEBSA-OAHLLOKOSA-N
MW303.37 g/mol
LogP2.72
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one

2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 124560631) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID124560631
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
SMILESC#CC[C@@H](N)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17N3O/c1-3-8-15(20)18-21-16-12-7-9-13(2)17(16)19(23)22(18)14-10-5-4-6-11-14/h1,4-7,9-12,15H,8,20H2,2H3/t15-/m1/s1
InChIKeyCKMVNSMILBEBSA-OAHLLOKOSA-N
XLogP2.72
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[1-(benzhydrylideneamino)but-3-ynyl]-5-methyl-3-phenylquinazolin-4-one
CID 59841044
2-[1-amino-4-(diethylamino)butyl]-5-methyl-3-phenylquinazolin-4-one
CID 59841066
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
2-(1-amino-2-methylpropyl)-5-bromo-3-phenylquinazolin-4-one;hydrochloride
CID 155191430
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123946838

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one (CID 124560631) is 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one is C#CC[C@@H](N)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is CKMVNSMILBEBSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17N3O/c1-3-8-15(20)18-21-16-12-7-9-13(2)17(16)19(23)22(18)14-10-5-4-6-11-14/h1,4-7,9-12,15H,8,20H2,2H3/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one?
2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 303.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-ynyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 124560631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).