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

C22H28N4O2 — CID 135971402

IUPACmethyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccccc1
InChIInChI=1S/C22H28N4O2/c1-28-21(27)16-20-18-12-6-7-13-19(18)25-22(24-15-9-3-8-14-23)26(20)17-10-4-2-5-11-17/h2,4-7,10-13,20H,3,8-9,14-16,23H2,1H3,(H,24,25)
InChIKeyVNGLVTUPRZYERU-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.71
Rot. Bonds8

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

methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 135971402) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID135971402
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namemethyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccccc1
InChIInChI=1S/C22H28N4O2/c1-28-21(27)16-20-18-12-6-7-13-19(18)25-22(24-15-9-3-8-14-23)26(20)17-10-4-2-5-11-17/h2,4-7,10-13,20H,3,8-9,14-16,23H2,1H3,(H,24,25)
InChIKeyVNGLVTUPRZYERU-UHFFFAOYSA-N
XLogP3.71
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.71
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-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate (CID 135971402) is methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N/C(=N\CCCCCN)N1c1ccccc1.
What is the InChIKey of methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is VNGLVTUPRZYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-21(27)16-20-18-12-6-7-13-19(18)25-22(24-15-9-3-8-14-23)26(20)17-10-4-2-5-11-17/h2,4-7,10-13,20H,3,8-9,14-16,23H2,1H3,(H,24,25).
What are the key properties of methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 380.49 g/mol, XLogP of 3.71, 8 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-phenyl-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 135971402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).