3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one

C21H18N4O3 — CID 23992350

IUPAC3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3ccncc3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C21H18N4O3/c1-28-18-8-4-5-15(19(18)26)13-23-25-20(14-9-11-22-12-10-14)24-17-7-3-2-6-16(17)21(25)27/h2-12,23,26H,13H2,1H3
InChIKeyNCPBYWPLJABWNB-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.92
Rot. Bonds5

About 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one

3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one (PubChem CID 23992350) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one
PubChem CID23992350
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one
SMILESCOc1cccc(CNn2c(-c3ccncc3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C21H18N4O3/c1-28-18-8-4-5-15(19(18)26)13-23-25-20(14-9-11-22-12-10-14)24-17-7-3-2-6-16(17)21(25)27/h2-12,23,26H,13H2,1H3
InChIKeyNCPBYWPLJABWNB-UHFFFAOYSA-N
XLogP2.92
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-pyridin-4-ylquinazolin-4-one?
The IUPAC name of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one (CID 23992350) is 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one?
The canonical SMILES for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one is COc1cccc(CNn2c(-c3ccncc3)nc3ccccc3c2=O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one?
The InChIKey is NCPBYWPLJABWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-28-18-8-4-5-15(19(18)26)13-23-25-20(14-9-11-22-12-10-14)24-17-7-3-2-6-16(17)21(25)27/h2-12,23,26H,13H2,1H3.
What are the key properties of 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one?
3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one has a molecular weight of 374.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-pyridin-4-ylquinazolin-4-one is sourced from PubChem (CID 23992350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).