2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one

C24H21N5O2 — CID 167444503

IUPAC2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
SMILESC/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1)c1ccncc1
InChIInChI=1S/C24H21N5O2/c1-26-14-20(16-10-12-27-13-11-16)23(25)17-6-8-18(9-7-17)31-15-22-28-21-5-3-2-4-19(21)24(30)29-22/h2-14H,15,25H2,1H3,(H,28,29,30)/b23-20+,26-14+
InChIKeyNBJJYSAPTPOFBX-OYBWUNPRSA-N
MW411.47 g/mol
LogP3.42
Rot. Bonds6

About 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one

2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one (PubChem CID 167444503) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
PubChem CID167444503
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one
SMILESC/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1)c1ccncc1
InChIInChI=1S/C24H21N5O2/c1-26-14-20(16-10-12-27-13-11-16)23(25)17-6-8-18(9-7-17)31-15-22-28-21-5-3-2-4-19(21)24(30)29-22/h2-14H,15,25H2,1H3,(H,28,29,30)/b23-20+,26-14+
InChIKeyNBJJYSAPTPOFBX-OYBWUNPRSA-N
XLogP3.42
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-4-carboxylic acid
CID 167444508
tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate
CID 174037470
3-methylimino-2-pyridin-4-yl-1-[4-[(4-thiomorpholin-4-ylquinazolin-2-yl)methoxy]phenyl]prop-1-en-1-amine
CID 174037357
2-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 136926494
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]quinoline-3-carboxamide;methylsulfanylcyclopropane
CID 167444584
(Z)-1-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 167444569
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 136811211

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one (CID 167444503) is 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one is C/N=C/C(=C(\N)c1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1)c1ccncc1.
What is the InChIKey of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one?
The InChIKey is NBJJYSAPTPOFBX-OYBWUNPRSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-26-14-20(16-10-12-27-13-11-16)23(25)17-6-8-18(9-7-17)31-15-22-28-21-5-3-2-4-19(21)24(30)29-22/h2-14H,15,25H2,1H3,(H,28,29,30)/b23-20+,26-14+.
What are the key properties of 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one?
2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one has a molecular weight of 411.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl]phenoxy]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167444503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).