1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid

C20H20N4O2 — CID 68723847

IUPAC1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C20H20N4O2/c25-19(26)17-11-6-12-24(17)20-22-16-10-5-4-9-15(16)18(23-20)21-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,25,26)(H,21,22,23)
InChIKeyJVNMPGDCPVIUMO-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid

1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 68723847) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID68723847
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C20H20N4O2/c25-19(26)17-11-6-12-24(17)20-22-16-10-5-4-9-15(16)18(23-20)21-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,25,26)(H,21,22,23)
InChIKeyJVNMPGDCPVIUMO-UHFFFAOYSA-N
XLogP3.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid (CID 68723847) is 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVNMPGDCPVIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-19(26)17-11-6-12-24(17)20-22-16-10-5-4-9-15(16)18(23-20)21-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,25,26)(H,21,22,23).
What are the key properties of 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid?
1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68723847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).