1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea

C23H19N5O4 — CID 135894392

IUPAC1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea
SMILESCOc1cc(/C=N/NC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O
InChIInChI=1S/C23H19N5O4/c1-32-20-13-15(11-12-19(20)29)14-24-26-23(31)27-28-21(16-7-3-2-4-8-16)25-18-10-6-5-9-17(18)22(28)30/h2-14,29H,1H3,(H2,26,27,31)/b24-14+
InChIKeyJRPMOWLLMOMMJS-ZVHZXABRSA-N
MW429.44 g/mol
LogP3.06
Rot. Bonds5

About 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea (PubChem CID 135894392) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea
PubChem CID135894392
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea
SMILESCOc1cc(/C=N/NC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O
InChIInChI=1S/C23H19N5O4/c1-32-20-13-15(11-12-19(20)29)14-24-26-23(31)27-28-21(16-7-3-2-4-8-16)25-18-10-6-5-9-17(18)22(28)30/h2-14,29H,1H3,(H2,26,27,31)/b24-14+
InChIKeyJRPMOWLLMOMMJS-ZVHZXABRSA-N
XLogP3.06
TPSA117.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-4-methoxyphenyl)-3H-quinazolin-4-one
CID 136044076
2-(3-ethoxy-4-hydroxyphenyl)-3H-quinazolin-4-one
CID 136044078
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(4-methoxyphenyl)quinazolin-4(3H)-one
CID 135464616
3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6894412
4(3H)-Quinazolinone, 3-(((4-methoxyphenyl)methylene)amino)-2-phenyl-
CID 9571030
2-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135557878
2-(4-methoxyphenyl)-N-(4-oxo-2-phenylquinazolin-3(4H)-yl)acetamide
CID 1934406
2-(4-Hydroxy-3-methoxyphenyl)quinazolin-4 (3h)-one
CID 136632047
3-[(2-hydroxy-3-methoxybenzyl)amino]-2-(3-methylphenyl)quinazolin-4(3H)-one
CID 3245030
(E)-2-(2-(3,4-dimethoxybenzylidene)hydrazinyl)-3-phenylquinazolin-4(3H)-one
CID 6298378
3-{[(3-Methoxyphenyl)methyl]amino}-2-(3-methylphenyl)-3,4-dihydroquinazolin-4-one
CID 9551017
3-{[(3,4-Dimethoxyphenyl)methyl]amino}-2-(3-methylphenyl)-3,4-dihydroquinazolin-4-one
CID 9551018

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea (CID 135894392) is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea is COc1cc(/C=N/NC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea?
The InChIKey is JRPMOWLLMOMMJS-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-32-20-13-15(11-12-19(20)29)14-24-26-23(31)27-28-21(16-7-3-2-4-8-16)25-18-10-6-5-9-17(18)22(28)30/h2-14,29H,1H3,(H2,26,27,31)/b24-14+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea?
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea has a molecular weight of 429.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-oxo-2-phenylquinazolin-3-yl)urea is sourced from PubChem (CID 135894392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).