2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid

C18H17ClN4O2 — CID 91963997

IUPAC2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid
SMILESCc1ccc(Cl)cc1Nc1nc(NC(C)C(=O)O)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O2/c1-10-7-8-12(19)9-15(10)22-18-21-14-6-4-3-5-13(14)16(23-18)20-11(2)17(24)25/h3-9,11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyZEAQDVHOEVTYJR-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.22
Rot. Bonds5

About 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid

2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid (PubChem CID 91963997) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid
PubChem CID91963997
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid
SMILESCc1ccc(Cl)cc1Nc1nc(NC(C)C(=O)O)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O2/c1-10-7-8-12(19)9-15(10)22-18-21-14-6-4-3-5-13(14)16(23-18)20-11(2)17(24)25/h3-9,11H,1-2H3,(H,24,25)(H2,20,21,22,23)
InChIKeyZEAQDVHOEVTYJR-UHFFFAOYSA-N
XLogP4.22
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid (CID 91963997) is 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid is Cc1ccc(Cl)cc1Nc1nc(NC(C)C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid?
The InChIKey is ZEAQDVHOEVTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-10-7-8-12(19)9-15(10)22-18-21-14-6-4-3-5-13(14)16(23-18)20-11(2)17(24)25/h3-9,11H,1-2H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid?
2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 91963997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).