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

C28H25N3O3 — CID 2888495

IUPAC3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1
InChIInChI=1S/C28H25N3O3/c1-33-25-15-14-21(17-22(25)19-34-26-13-7-8-16-29-26)27-30-24-12-6-5-11-23(24)28(32)31(27)18-20-9-3-2-4-10-20/h2-17,27,30H,18-19H2,1H3
InChIKeyBUFYTZCBLZYIGM-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.44
Rot. Bonds7

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

3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 2888495) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID2888495
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1
InChIInChI=1S/C28H25N3O3/c1-33-25-15-14-21(17-22(25)19-34-26-13-7-8-16-29-26)27-30-24-12-6-5-11-23(24)28(32)31(27)18-20-9-3-2-4-10-20/h2-17,27,30H,18-19H2,1H3
InChIKeyBUFYTZCBLZYIGM-UHFFFAOYSA-N
XLogP5.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 2888495) is 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1.
What is the InChIKey of 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is BUFYTZCBLZYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-33-25-15-14-21(17-22(25)19-34-26-13-7-8-16-29-26)27-30-24-12-6-5-11-23(24)28(32)31(27)18-20-9-3-2-4-10-20/h2-17,27,30H,18-19H2,1H3.
What are the key properties of 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one?
3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 451.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2888495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).