5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid

C22H25N3O4 — CID 90926744

IUPAC5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid
SMILESCOc1ccc(N(C)c2nc(COCCCCC(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C22H25N3O4/c1-25(16-10-12-17(28-2)13-11-16)22-18-7-3-4-8-19(18)23-20(24-22)15-29-14-6-5-9-21(26)27/h3-4,7-8,10-13H,5-6,9,14-15H2,1-2H3,(H,26,27)
InChIKeyUKPLMKDIEOUXHI-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.18
Rot. Bonds10

About 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid

5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid (PubChem CID 90926744) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid
PubChem CID90926744
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid
SMILESCOc1ccc(N(C)c2nc(COCCCCC(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C22H25N3O4/c1-25(16-10-12-17(28-2)13-11-16)22-18-7-3-4-8-19(18)23-20(24-22)15-29-14-6-5-9-21(26)27/h3-4,7-8,10-13H,5-6,9,14-15H2,1-2H3,(H,26,27)
InChIKeyUKPLMKDIEOUXHI-UHFFFAOYSA-N
XLogP4.18
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid?
The IUPAC name of 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid (CID 90926744) is 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid is COc1ccc(N(C)c2nc(COCCCCC(=O)O)nc3ccccc23)cc1.
What is the InChIKey of 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid?
The InChIKey is UKPLMKDIEOUXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-25(16-10-12-17(28-2)13-11-16)22-18-7-3-4-8-19(18)23-20(24-22)15-29-14-6-5-9-21(26)27/h3-4,7-8,10-13H,5-6,9,14-15H2,1-2H3,(H,26,27).
What are the key properties of 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid?
5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 90926744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).