methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate

C24H19ClN4O4 — CID 91359688

IUPACmethyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H19ClN4O4/c1-32-22(30)14-3-8-17(9-4-14)26-21-19-13-16(25)7-12-20(19)28-24(29-21)27-18-10-5-15(6-11-18)23(31)33-2/h3-13H,1-2H3,(H2,26,27,28,29)
InChIKeyMIOHTOOXSDJFBH-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.34
Rot. Bonds6

About methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate

methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate (PubChem CID 91359688) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
PubChem CID91359688
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Namemethyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H19ClN4O4/c1-32-22(30)14-3-8-17(9-4-14)26-21-19-13-16(25)7-12-20(19)28-24(29-21)27-18-10-5-15(6-11-18)23(31)33-2/h3-13H,1-2H3,(H2,26,27,28,29)
InChIKeyMIOHTOOXSDJFBH-UHFFFAOYSA-N
XLogP5.34
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
CID 91963954
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
methyl 4-(4-chloro-2-methylanilino)-2-methylquinoline-6-carboxylate
CID 730958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate (CID 91359688) is methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate?
The InChIKey is MIOHTOOXSDJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-32-22(30)14-3-8-17(9-4-14)26-21-19-13-16(25)7-12-20(19)28-24(29-21)27-18-10-5-15(6-11-18)23(31)33-2/h3-13H,1-2H3,(H2,26,27,28,29).
What are the key properties of methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate?
methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate has a molecular weight of 462.89 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 91359688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).