methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate

C28H32N4O2 — CID 135462545

IUPACmethyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-34-27(33)20-26-24-12-6-7-13-25(24)31-28(30-19-9-3-8-18-29)32(26)23-16-14-22(15-17-23)21-10-4-2-5-11-21/h2,4-7,10-17,26H,3,8-9,18-20,29H2,1H3,(H,30,31)
InChIKeyIAVHQTHZEBUNLX-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.37
Rot. Bonds9

About methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 135462545) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID135462545
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Namemethyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-34-27(33)20-26-24-12-6-7-13-25(24)31-28(30-19-9-3-8-18-29)32(26)23-16-14-22(15-17-23)21-10-4-2-5-11-21/h2,4-7,10-17,26H,3,8-9,18-20,29H2,1H3,(H,30,31)
InChIKeyIAVHQTHZEBUNLX-UHFFFAOYSA-N
XLogP5.37
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate (CID 135462545) is methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is IAVHQTHZEBUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-34-27(33)20-26-24-12-6-7-13-25(24)31-28(30-19-9-3-8-18-29)32(26)23-16-14-22(15-17-23)21-10-4-2-5-11-21/h2,4-7,10-17,26H,3,8-9,18-20,29H2,1H3,(H,30,31).
What are the key properties of methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 456.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-aminopentylimino)-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 135462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).