ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol

C53H52N8O3 — CID 123210798

IUPACethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Nc2nc(Cc3ccc(CO)cc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C27H26N4O2.C26H26N4O/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21;1-18-6-12-23(13-7-18)27-26-29-24(15-20-8-10-21(17-31)11-9-20)28-25(30-26)16-22-5-3-4-19(2)14-22/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31);3-14,31H,15-17H2,1-2H3,(H,27,28,29,30)
InChIKeyPRQSINSMIIGZTN-UHFFFAOYSA-N
MW849.05 g/mol
LogP10.19
Rot. Bonds15

About ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol

ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol (PubChem CID 123210798) has the molecular formula C53H52N8O3 and a molecular weight of 849.05 g/mol. Its IUPAC name is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Nameethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
PubChem CID123210798
Molecular FormulaC53H52N8O3
Molecular Weight849.05 g/mol
Exact Mass848.42
IUPAC Nameethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Nc2nc(Cc3ccc(CO)cc3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/C27H26N4O2.C26H26N4O/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21;1-18-6-12-23(13-7-18)27-26-29-24(15-20-8-10-21(17-31)11-9-20)28-25(30-26)16-22-5-3-4-19(2)14-22/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31);3-14,31H,15-17H2,1-2H3,(H,27,28,29,30)
InChIKeyPRQSINSMIIGZTN-UHFFFAOYSA-N
XLogP10.19
TPSA147.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.05
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol with MolForge

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Related Compounds

4-(4,6-Bis(4-((2-ethylhexyloxy)carbonyl)phenylamino)-1,3,5-triazin-2-ylamino)benzoic acid
CID 89869749
(5-Methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 15847281
Methyl 4-[[4-[5-[4,6-bis(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 18926676
Butyl 4-[[4-(4-butoxycarbonylanilino)-6-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 20087511
Methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 20087515
(3,3,5-Trimethylcyclohexyl) 4-[[4,6-bis[4-(3,3,5-trimethylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 20087523
Ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 20656568
2-Ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
2-Ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386484
Methyl 4-[[4-amino-6-[4-(4,6-diamino-1,3,5-triazin-2-yl)cyclohexyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 53843616
Methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 54269412
Ethyl 4-[[4-[4-[4-amino-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 54305613

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol?
The IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol (CID 123210798) is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol.
What is the SMILES notation for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol?
The canonical SMILES for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol is CCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Nc2nc(Cc3ccc(CO)cc3)nc(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol?
The InChIKey is PRQSINSMIIGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2.C26H26N4O/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21;1-18-6-12-23(13-7-18)27-26-29-24(15-20-8-10-21(17-31)11-9-20)28-25(30-26)16-22-5-3-4-19(2)14-22/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31);3-14,31H,15-17H2,1-2H3,(H,27,28,29,30).
What are the key properties of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol?
ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol has a molecular weight of 849.05 g/mol, XLogP of 10.19, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol is sourced from PubChem (CID 123210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).