3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one

C15H14N3O2+ — CID 78577553

IUPAC3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one
SMILESCOc1ccc(-c2[nH+]c3ccccc3c(=O)n2N)cc1
InChIInChI=1S/C15H13N3O2/c1-20-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18(14)16/h2-9H,16H2,1H3/p+1
InChIKeyARZJEBXFTPBYCK-UHFFFAOYSA-O
MW268.30 g/mol
LogP1.21
Rot. Bonds2

About 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one

3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one (PubChem CID 78577553) has the molecular formula C15H14N3O2+ and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one.

Molecular Properties

Compound Name3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one
PubChem CID78577553
Molecular FormulaC15H14N3O2+
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one
SMILESCOc1ccc(-c2[nH+]c3ccccc3c(=O)n2N)cc1
InChIInChI=1S/C15H13N3O2/c1-20-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18(14)16/h2-9H,16H2,1H3/p+1
InChIKeyARZJEBXFTPBYCK-UHFFFAOYSA-O
XLogP1.21
TPSA71.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one?
The IUPAC name of 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one (CID 78577553) is 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one.
What is the SMILES notation for 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one?
The canonical SMILES for 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one is COc1ccc(-c2[nH+]c3ccccc3c(=O)n2N)cc1.
What is the InChIKey of 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one?
The InChIKey is ARZJEBXFTPBYCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O2/c1-20-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18(14)16/h2-9H,16H2,1H3/p+1.
What are the key properties of 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one?
3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one has a molecular weight of 268.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methoxyphenyl)quinazolin-1-ium-4-one is sourced from PubChem (CID 78577553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).