2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

C28H25N3O3 — CID 3782251

IUPAC2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1
InChIInChI=1S/C28H25N3O3/c1-19-10-13-22(14-11-19)31-27(30-24-8-4-3-7-23(24)28(31)32)20-12-15-25(33-2)21(17-20)18-34-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3
InChIKeyQUGITMYVDVMJSP-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3782251) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3782251
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1
InChIInChI=1S/C28H25N3O3/c1-19-10-13-22(14-11-19)31-27(30-24-8-4-3-7-23(24)28(31)32)20-12-15-25(33-2)21(17-20)18-34-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3
InChIKeyQUGITMYVDVMJSP-UHFFFAOYSA-N
XLogP5.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (CID 3782251) is 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1COc1ccccn1.
What is the InChIKey of 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QUGITMYVDVMJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-19-10-13-22(14-11-19)31-27(30-24-8-4-3-7-23(24)28(31)32)20-12-15-25(33-2)21(17-20)18-34-26-9-5-6-16-29-26/h3-17,27,30H,18H2,1-2H3.
What are the key properties of 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 451.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3782251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).