4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid

C73H76Cl2N14O8 — CID 158889754

IUPAC4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid
SMILESC1COCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.Clc1nc(Cl)c2ccccc2n1.Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H27N5O2.C19H18N4O3.C8H4Cl2N2.C8H11N.C7H7NO2.C4H9NO/c1-18-6-5-7-19(2)24(18)30-26(33)20-10-12-21(13-11-20)28-27-29-23-9-4-3-8-22(23)25(31-27)32-14-16-34-17-15-32;24-18(25)13-5-7-14(8-6-13)20-19-21-16-4-2-1-3-15(16)17(22-19)23-9-11-26-12-10-23;9-7-5-3-1-2-4-6(5)11-8(10)12-7;1-6-4-3-5-7(2)8(6)9;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h3-13H,14-17H2,1-2H3,(H,30,33)(H,28,29,31);1-8H,9-12H2,(H,24,25)(H,20,21,22);1-4H;3-5H,9H2,1-2H3;1-4H,8H2,(H,9,10);5H,1-4H2
InChIKeyJEBRSILRWVWZFH-UHFFFAOYSA-N
MW1348.41 g/mol
LogP13.38
Rot. Bonds10

About 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid

4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid (PubChem CID 158889754) has the molecular formula C73H76Cl2N14O8 and a molecular weight of 1348.41 g/mol. Its IUPAC name is 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid
PubChem CID158889754
Molecular FormulaC73H76Cl2N14O8
Molecular Weight1348.41 g/mol
Exact Mass1346.53
IUPAC Name4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid
SMILESC1COCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.Clc1nc(Cl)c2ccccc2n1.Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C27H27N5O2.C19H18N4O3.C8H4Cl2N2.C8H11N.C7H7NO2.C4H9NO/c1-18-6-5-7-19(2)24(18)30-26(33)20-10-12-21(13-11-20)28-27-29-23-9-4-3-8-22(23)25(31-27)32-14-16-34-17-15-32;24-18(25)13-5-7-14(8-6-13)20-19-21-16-4-2-1-3-15(16)17(22-19)23-9-11-26-12-10-23;9-7-5-3-1-2-4-6(5)11-8(10)12-7;1-6-4-3-5-7(2)8(6)9;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h3-13H,14-17H2,1-2H3,(H,30,33)(H,28,29,31);1-8H,9-12H2,(H,24,25)(H,20,21,22);1-4H;3-5H,9H2,1-2H3;1-4H,8H2,(H,9,10);5H,1-4H2
InChIKeyJEBRSILRWVWZFH-UHFFFAOYSA-N
XLogP13.38
TPSA303.34 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001348.41
LogP ≤ 513.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide;4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid;methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 160906178
deuterium monohydride;4-(dibenzylamino)-3-(trifluoromethyl)benzonitrile;N,N-dibenzyl-4-(5-chloro-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline;N,N-dibenzyl-4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline;methane;2-methylpyridine-3-carboxylic acid;morpholine;4-(5-morpholin-4-yl-1,6-naphthyridin-7-yl)-2-(trifluoromethyl)aniline
CID 161253835
2-[2-[[4-[benzoyl(methyl)amino]phenyl]methyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl-[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[methyl(quinoline-2-carbonyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-morpholin-4-yl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 162158000
4-(4-Morpholinoquinazolin-2-ylamino)benzoic acid
CID 52109435
4-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline;methyl 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoate
CID 68435579
4-[[3-[(3-Methyl-4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638560
4-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid;ethanol
CID 145032444
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoic acid;bis((2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid);dimethyl (2S)-2-amino-4-methylidenepentanedioate;bis(dimethyl (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate)
CID 157110557
N-benzyl-4-(dimethylamino)-2-(2-hydroxyphenyl)quinazoline-6-carboxamide;4-(dimethylamino)-N-ethyl-2-(2-hydroxyphenyl)quinazoline-6-carboxamide;2-[4-(dimethylamino)-6-(hydroxymethyl)quinazolin-2-yl]phenol;4-(dimethylamino)-2-(2-hydroxyphenyl)-N-methylquinazoline-6-carboxamide;4-(dimethylamino)-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile;4-(dimethylamino)-2-(2-hydroxyphenyl)quinazoline-6-carboxamide
CID 157119112
CID 157154374
CID 157154374
acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
CID 157210072

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid (CID 158889754) is 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid is C1COCCN1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.Clc1nc(Cl)c2ccccc2n1.Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid?
The InChIKey is JEBRSILRWVWZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C19H18N4O3.C8H4Cl2N2.C8H11N.C7H7NO2.C4H9NO/c1-18-6-5-7-19(2)24(18)30-26(33)20-10-12-21(13-11-20)28-27-29-23-9-4-3-8-22(23)25(31-27)32-14-16-34-17-15-32;24-18(25)13-5-7-14(8-6-13)20-19-21-16-4-2-1-3-15(16)17(22-19)23-9-11-26-12-10-23;9-7-5-3-1-2-4-6(5)11-8(10)12-7;1-6-4-3-5-7(2)8(6)9;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h3-13H,14-17H2,1-2H3,(H,30,33)(H,28,29,31);1-8H,9-12H2,(H,24,25)(H,20,21,22);1-4H;3-5H,9H2,1-2H3;1-4H,8H2,(H,9,10);5H,1-4H2.
What are the key properties of 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid?
4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid has a molecular weight of 1348.41 g/mol, XLogP of 13.38, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2,4-dichloroquinazoline;2,6-dimethylaniline;N-(2,6-dimethylphenyl)-4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzamide;morpholine;4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 158889754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).