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

C22H17N3O2 — CID 4547091

IUPACmethyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-21(26)16-11-13-17(14-12-16)23-22-24-19-10-6-5-9-18(19)20(25-22)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,24,25)
InChIKeyINVCRSJVYANNTI-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.83
Rot. Bonds4

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

methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate (PubChem CID 4547091) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
PubChem CID4547091
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-21(26)16-11-13-17(14-12-16)23-22-24-19-10-6-5-9-18(19)20(25-22)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,24,25)
InChIKeyINVCRSJVYANNTI-UHFFFAOYSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
CID 91963954
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
N-(2,6-dimethylphenyl)-4-[[4-(4-methoxyphenyl)quinazolin-2-yl]amino]benzamide
CID 25069523
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
4-[2-[4-[(2,6-dimethylphenyl)carbamoyl]anilino]quinazolin-4-yl]benzamide
CID 25071136
dimethyl 1-phenylisoquinoline-3,4-dicarboxylate
CID 11858745
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate (CID 4547091) is methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate?
The InChIKey is INVCRSJVYANNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-27-21(26)16-11-13-17(14-12-16)23-22-24-19-10-6-5-9-18(19)20(25-22)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,24,25).
What are the key properties of methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate?
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 4547091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).