5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one

C23H25N3O — CID 159004026

IUPAC5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one
SMILESCC(=O)CCCNc1nc(/C=C/c2ccc(C)cc2)nc2ccc(C)cc12
InChIInChI=1S/C23H25N3O/c1-16-6-9-19(10-7-16)11-13-22-25-21-12-8-17(2)15-20(21)23(26-22)24-14-4-5-18(3)27/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)/b13-11+
InChIKeyDCHPJKHIRVUNGA-ACCUITESSA-N
MW359.47 g/mol
LogP5.20
Rot. Bonds7

About 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one

5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one (PubChem CID 159004026) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one.

Molecular Properties

Compound Name5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one
PubChem CID159004026
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one
SMILESCC(=O)CCCNc1nc(/C=C/c2ccc(C)cc2)nc2ccc(C)cc12
InChIInChI=1S/C23H25N3O/c1-16-6-9-19(10-7-16)11-13-22-25-21-12-8-17(2)15-20(21)23(26-22)24-14-4-5-18(3)27/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)/b13-11+
InChIKeyDCHPJKHIRVUNGA-ACCUITESSA-N
XLogP5.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]butyl]guanidine
CID 69022104
N',N'-dimethyl-N-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N',N'-dimethyl-N-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine;N-methyl-N'-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N-methyl-N'-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine;N'-[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine;N'-[2-[(E)-2-(4-methylphenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 158417523
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 90647151
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
CID 69150115
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
4-N-butyl-6-methyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 20718728
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
N-[2-[(E)-2-(4-ethylphenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N',N'-dipropylpropane-1,3-diamine;propane
CID 144787653
N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
methane;6-methyl-4-N-pentyl-2-N-prop-2-enylquinazoline-2,4-diamine
CID 159347736
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
CID 144787692

Frequently Asked Questions

What is the IUPAC name of 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one?
The IUPAC name of 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one (CID 159004026) is 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one.
What is the SMILES notation for 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one?
The canonical SMILES for 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one is CC(=O)CCCNc1nc(/C=C/c2ccc(C)cc2)nc2ccc(C)cc12.
What is the InChIKey of 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one?
The InChIKey is DCHPJKHIRVUNGA-ACCUITESSA-N. The full InChI is InChI=1S/C23H25N3O/c1-16-6-9-19(10-7-16)11-13-22-25-21-12-8-17(2)15-20(21)23(26-22)24-14-4-5-18(3)27/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)/b13-11+.
What are the key properties of 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one?
5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one has a molecular weight of 359.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinazolin-4-yl]amino]pentan-2-one is sourced from PubChem (CID 159004026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).