4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid

C25H27N5O5 — CID 66915220

IUPAC4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)O
InChIInChI=1S/C25H27N5O5/c1-3-35-24(34)20(12-14(2)23(32)33)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19/h6-11,13,20H,2-5,12H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29,30)
InChIKeyNTZAGXDPVXJAKX-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.27
Rot. Bonds10

About 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid

4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid (PubChem CID 66915220) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid
PubChem CID66915220
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid
SMILESC=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)O
InChIInChI=1S/C25H27N5O5/c1-3-35-24(34)20(12-14(2)23(32)33)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19/h6-11,13,20H,2-5,12H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29,30)
InChIKeyNTZAGXDPVXJAKX-UHFFFAOYSA-N
XLogP2.27
TPSA170.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic 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 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid (CID 66915220) is 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid is C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)O.
What is the InChIKey of 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid?
The InChIKey is NTZAGXDPVXJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-3-35-24(34)20(12-14(2)23(32)33)28-22(31)17-9-6-15(7-10-17)4-5-16-8-11-19-18(13-16)21(26)30-25(27)29-19/h6-11,13,20H,2-5,12H2,1H3,(H,28,31)(H,32,33)(H4,26,27,29,30).
What are the key properties of 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid?
4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid has a molecular weight of 477.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-ethoxy-2-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 66915220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).