methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate

C24H18N4O2 — CID 134214840

IUPACmethyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(C#N)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C24H18N4O2/c1-30-24(29)18-12-10-16(11-13-18)15-26-23-22-19(17-6-3-2-4-7-17)8-5-9-20(22)27-21(14-25)28-23/h2-13H,15H2,1H3,(H,26,27,28)
InChIKeyGSPNUWLOSSZKOL-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.57
Rot. Bonds5

About methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate

methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate (PubChem CID 134214840) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
PubChem CID134214840
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(C#N)nc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C24H18N4O2/c1-30-24(29)18-12-10-16(11-13-18)15-26-23-22-19(17-6-3-2-4-7-17)8-5-9-20(22)27-21(14-25)28-23/h2-13H,15H2,1H3,(H,26,27,28)
InChIKeyGSPNUWLOSSZKOL-UHFFFAOYSA-N
XLogP4.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate (CID 134214840) is methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(C#N)nc3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
The InChIKey is GSPNUWLOSSZKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-30-24(29)18-12-10-16(11-13-18)15-26-23-22-19(17-6-3-2-4-7-17)8-5-9-20(22)27-21(14-25)28-23/h2-13H,15H2,1H3,(H,26,27,28).
What are the key properties of methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate?
methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate has a molecular weight of 394.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-cyano-5-phenylquinazolin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 134214840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).