2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid

C16H13N3O3 — CID 16641562

IUPAC2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid
SMILESNc1ccc2ncn(-c3ccc(CC(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C16H13N3O3/c17-11-3-6-14-13(8-11)16(22)19(9-18-14)12-4-1-10(2-5-12)7-15(20)21/h1-6,8-9H,7,17H2,(H,20,21)
InChIKeyYOOIIKJCMGPPEJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.60
Rot. Bonds3

About 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid

2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid (PubChem CID 16641562) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid
PubChem CID16641562
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid
SMILESNc1ccc2ncn(-c3ccc(CC(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C16H13N3O3/c17-11-3-6-14-13(8-11)16(22)19(9-18-14)12-4-1-10(2-5-12)7-15(20)21/h1-6,8-9H,7,17H2,(H,20,21)
InChIKeyYOOIIKJCMGPPEJ-UHFFFAOYSA-N
XLogP1.60
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid (CID 16641562) is 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid is Nc1ccc2ncn(-c3ccc(CC(=O)O)cc3)c(=O)c2c1.
What is the InChIKey of 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid?
The InChIKey is YOOIIKJCMGPPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-11-3-6-14-13(8-11)16(22)19(9-18-14)12-4-1-10(2-5-12)7-15(20)21/h1-6,8-9H,7,17H2,(H,20,21).
What are the key properties of 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid?
2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-4-oxoquinazolin-3-yl)phenyl]acetic acid is sourced from PubChem (CID 16641562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).