2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid

C13H13N3O2 — CID 79264349

IUPAC2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2ccccc12
InChIInChI=1S/C13H13N3O2/c1-2-7-16(8-12(17)18)13-10-5-3-4-6-11(10)14-9-15-13/h2-6,9H,1,7-8H2,(H,17,18)
InChIKeyDWMYSZYMJKKDSN-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.71
Rot. Bonds5

About 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid

2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid (PubChem CID 79264349) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid
PubChem CID79264349
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2ccccc12
InChIInChI=1S/C13H13N3O2/c1-2-7-16(8-12(17)18)13-10-5-3-4-6-11(10)14-9-15-13/h2-6,9H,1,7-8H2,(H,17,18)
InChIKeyDWMYSZYMJKKDSN-UHFFFAOYSA-N
XLogP1.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinazoline
CID 9210
4-Aminoquinazoline
CID 84759
N-Benzylquinazolin-4-amine
CID 616573
4-(4-Acetyl-1-piperazinyl)quinazoline
CID 594152
N-methylquinazolin-4-amine
CID 252220
(4-Quinolin-2-ylpiperazin-1-yl)acetic Acid
CID 715494
4-(4-Methylpiperazin-1-yl)quinazoline
CID 21029584
4-Methylquinazoline
CID 241520
1-(4-Quinazolinyl)proline
CID 2792419
(Quinazolin-4-ylamino)acetic acid
CID 718838
N-(2-methoxyethyl)quinazolin-4-amine
CID 1563320
Benzyl-quinazolin-4-yl-amine
CID 6603129

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid (CID 79264349) is 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid is C=CCN(CC(=O)O)c1ncnc2ccccc12.
What is the InChIKey of 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid?
The InChIKey is DWMYSZYMJKKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-7-16(8-12(17)18)13-10-5-3-4-6-11(10)14-9-15-13/h2-6,9H,1,7-8H2,(H,17,18).
What are the key properties of 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid?
2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid has a molecular weight of 243.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl(quinazolin-4-yl)amino]acetic acid is sourced from PubChem (CID 79264349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).