2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one

C16H13N3O4 — CID 135676089

IUPAC2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H13N3O4/c1-9-18-12-5-3-2-4-11(12)16(23)19(9)17-8-10-6-7-13(20)15(22)14(10)21/h2-8,20-22H,1H3/b17-8+
InChIKeySCOTVJNEFSXBSH-CAOOACKPSA-N
MW311.30 g/mol
LogP1.70
Rot. Bonds2

About 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one

2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 135676089) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID135676089
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H13N3O4/c1-9-18-12-5-3-2-4-11(12)16(23)19(9)17-8-10-6-7-13(20)15(22)14(10)21/h2-8,20-22H,1H3/b17-8+
InChIKeySCOTVJNEFSXBSH-CAOOACKPSA-N
XLogP1.70
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
(E)-3-(((2-hydroxynaphthalen-1-yl)methylene)amino)-2-methylquinazolin-4(3H)-one
CID 135443059
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884
3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137007120
2-[(E)-2-(3,4-Dihydroxy-phenyl)-vinyl]-3-ethyl-3H-quinazolin-4-one
CID 135544846
3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135576467
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135691281
2-Methyl-3-[(2,4,5-trimethoxy-benzylidene)-amino]-3H-quinazolin-4-one
CID 6870796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one (CID 135676089) is 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is SCOTVJNEFSXBSH-CAOOACKPSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-9-18-12-5-3-2-4-11(12)16(23)19(9)17-8-10-6-7-13(20)15(22)14(10)21/h2-8,20-22H,1H3/b17-8+.
What are the key properties of 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one?
2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 311.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 135676089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).