(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid

C90H79N11O6 — CID 160990252

IUPAC(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
SMILESCCCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.Cc1ccc(CO)cc1C.Cc1ccc(CO)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H28N4O.C29H24N4O2.C21H15N3O2.C9H12O/c1-3-9-22-15-14-21(2)28(20-22)33-30(36)24-16-18-25(19-17-24)32-31-34-27-13-8-7-12-26(27)29(35-31)23-10-5-4-6-11-23;1-19-11-12-20(18-34)17-26(19)31-28(35)22-13-15-23(16-14-22)30-29-32-25-10-6-5-9-24(25)27(33-29)21-7-3-2-4-8-21;25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14;1-7-3-4-9(6-10)5-8(7)2/h4-8,10-20H,3,9H2,1-2H3,(H,33,36)(H,32,34,35);2-17,34H,18H2,1H3,(H,31,35)(H,30,32,33);1-13H,(H,25,26)(H,22,23,24);3-5,10H,6H2,1-2H3
InChIKeyTUNIKSCSGFKXBA-UHFFFAOYSA-N
MW1410.69 g/mol
LogP20.18
Rot. Bonds18

About (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid

(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid (PubChem CID 160990252) has the molecular formula C90H79N11O6 and a molecular weight of 1410.69 g/mol. Its IUPAC name is (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
PubChem CID160990252
Molecular FormulaC90H79N11O6
Molecular Weight1410.69 g/mol
Exact Mass1409.62
IUPAC Name(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid
SMILESCCCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.Cc1ccc(CO)cc1C.Cc1ccc(CO)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H28N4O.C29H24N4O2.C21H15N3O2.C9H12O/c1-3-9-22-15-14-21(2)28(20-22)33-30(36)24-16-18-25(19-17-24)32-31-34-27-13-8-7-12-26(27)29(35-31)23-10-5-4-6-11-23;1-19-11-12-20(18-34)17-26(19)31-28(35)22-13-15-23(16-14-22)30-29-32-25-10-6-5-9-24(25)27(33-29)21-7-3-2-4-8-21;25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14;1-7-3-4-9(6-10)5-8(7)2/h4-8,10-20H,3,9H2,1-2H3,(H,33,36)(H,32,34,35);2-17,34H,18H2,1H3,(H,31,35)(H,30,32,33);1-13H,(H,25,26)(H,22,23,24);3-5,10H,6H2,1-2H3
InChIKeyTUNIKSCSGFKXBA-UHFFFAOYSA-N
XLogP20.18
TPSA249.39 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001410.69
LogP ≤ 520.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The IUPAC name of (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid (CID 160990252) is (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid is CCCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1.Cc1ccc(CO)cc1C.Cc1ccc(CO)cc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.O=C(O)c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
The InChIKey is TUNIKSCSGFKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O.C29H24N4O2.C21H15N3O2.C9H12O/c1-3-9-22-15-14-21(2)28(20-22)33-30(36)24-16-18-25(19-17-24)32-31-34-27-13-8-7-12-26(27)29(35-31)23-10-5-4-6-11-23;1-19-11-12-20(18-34)17-26(19)31-28(35)22-13-15-23(16-14-22)30-29-32-25-10-6-5-9-24(25)27(33-29)21-7-3-2-4-8-21;25-20(26)15-10-12-16(13-11-15)22-21-23-18-9-5-4-8-17(18)19(24-21)14-6-2-1-3-7-14;1-7-3-4-9(6-10)5-8(7)2/h4-8,10-20H,3,9H2,1-2H3,(H,33,36)(H,32,34,35);2-17,34H,18H2,1H3,(H,31,35)(H,30,32,33);1-13H,(H,25,26)(H,22,23,24);3-5,10H,6H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid?
(3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid has a molecular weight of 1410.69 g/mol, XLogP of 20.18, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)methanol;N-[5-(hydroxymethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-(2-methyl-5-propylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 160990252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).