N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

C26H25N7O3 — CID 23536773

IUPACN-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4ccc(C)cc4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H25N7O3/c1-16-9-11-17(12-10-16)30-26-31-19-7-5-6-8-20(19)33(26)25-28-15-27-24(32-25)29-18-13-21(34-2)23(36-4)22(14-18)35-3/h5-15H,1-4H3,(H,30,31)(H,27,28,29,32)
InChIKeyVQDNXKLQYUOGDF-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.03
Rot. Bonds8

About N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (PubChem CID 23536773) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
PubChem CID23536773
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC NameN-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4ccc(C)cc4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H25N7O3/c1-16-9-11-17(12-10-16)30-26-31-19-7-5-6-8-20(19)33(26)25-28-15-27-24(32-25)29-18-13-21(34-2)23(36-4)22(14-18)35-3/h5-15H,1-4H3,(H,30,31)(H,27,28,29,32)
InChIKeyVQDNXKLQYUOGDF-UHFFFAOYSA-N
XLogP5.03
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (CID 23536773) is N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is COc1cc(Nc2ncnc(-n3c(Nc4ccc(C)cc4)nc4ccccc43)n2)cc(OC)c1OC.
What is the InChIKey of N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The InChIKey is VQDNXKLQYUOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-16-9-11-17(12-10-16)30-26-31-19-7-5-6-8-20(19)33(26)25-28-15-27-24(32-25)29-18-13-21(34-2)23(36-4)22(14-18)35-3/h5-15H,1-4H3,(H,30,31)(H,27,28,29,32).
What are the key properties of N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine has a molecular weight of 483.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 23536773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).