2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid

C22H20N4O4 — CID 135543730

IUPAC2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H20N4O4/c1-3-10-26(17-7-5-16(6-8-17)21(29)23-12-20(27)28)13-15-4-9-19-18(11-15)22(30)25-14(2)24-19/h1,4-9,11H,10,12-13H2,2H3,(H,23,29)(H,27,28)(H,24,25,30)
InChIKeyYTAQQYIGRJXMKY-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.69
Rot. Bonds7

About 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid

2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid (PubChem CID 135543730) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid
PubChem CID135543730
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C22H20N4O4/c1-3-10-26(17-7-5-16(6-8-17)21(29)23-12-20(27)28)13-15-4-9-19-18(11-15)22(30)25-14(2)24-19/h1,4-9,11H,10,12-13H2,2H3,(H,23,29)(H,27,28)(H,24,25,30)
InChIKeyYTAQQYIGRJXMKY-UHFFFAOYSA-N
XLogP1.69
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic 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-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid (CID 135543730) is 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid?
The InChIKey is YTAQQYIGRJXMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-3-10-26(17-7-5-16(6-8-17)21(29)23-12-20(27)28)13-15-4-9-19-18(11-15)22(30)25-14(2)24-19/h1,4-9,11H,10,12-13H2,2H3,(H,23,29)(H,27,28)(H,24,25,30).
What are the key properties of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid?
2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid has a molecular weight of 404.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 135543730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).