3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one

C23H21N3O3 — CID 3245030

IUPAC3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C23H21N3O3/c1-15-7-5-8-16(13-15)22-25-19-11-4-3-10-18(19)23(28)26(22)24-14-17-9-6-12-20(29-2)21(17)27/h3-13,24,27H,14H2,1-2H3
InChIKeyQFWWHKPAAVZBEL-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.83
Rot. Bonds5

About 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one

3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one (PubChem CID 3245030) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
PubChem CID3245030
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C23H21N3O3/c1-15-7-5-8-16(13-15)22-25-19-11-4-3-10-18(19)23(28)26(22)24-14-17-9-6-12-20(29-2)21(17)27/h3-13,24,27H,14H2,1-2H3
InChIKeyQFWWHKPAAVZBEL-UHFFFAOYSA-N
XLogP3.83
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one (CID 3245030) is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one is COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one?
The InChIKey is QFWWHKPAAVZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-7-5-8-16(13-15)22-25-19-11-4-3-10-18(19)23(28)26(22)24-14-17-9-6-12-20(29-2)21(17)27/h3-13,24,27H,14H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one?
3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one has a molecular weight of 387.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 3245030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).