6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

C22H23N7O — CID 56945122

IUPAC6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIInChI=1S/C22H23N7O/c1-15-13-29(14-24-15)18-10-9-17(12-19(18)30-3)25-22-27-20(26-21(23-2)28-22)11-16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyLGIGSZKPVVQDGA-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.75
Rot. Bonds7

About 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 56945122) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID56945122
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIInChI=1S/C22H23N7O/c1-15-13-29(14-24-15)18-10-9-17(12-19(18)30-3)25-22-27-20(26-21(23-2)28-22)11-16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyLGIGSZKPVVQDGA-UHFFFAOYSA-N
XLogP3.75
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 56945122) is 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(Cc2ccccc2)nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1.
What is the InChIKey of 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LGIGSZKPVVQDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-13-29(14-24-15)18-10-9-17(12-19(18)30-3)25-22-27-20(26-21(23-2)28-22)11-16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H2,23,25,26,27,28).
What are the key properties of 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56945122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).