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

C22H27N7 — CID 112949333

IUPAC5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nncc(N(C)Cc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C22H27N7/c1-27-12-14-29(15-13-27)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)28(2)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyMZZCMDQFXMONHU-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.00
Rot. Bonds6

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

5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949333) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949333
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nncc(N(C)Cc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C22H27N7/c1-27-12-14-29(15-13-27)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)28(2)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyMZZCMDQFXMONHU-UHFFFAOYSA-N
XLogP3.00
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112949228
5-N-benzyl-5-N-methyl-3-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949336
3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949343
5-N-benzyl-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949278
4-N,6-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112927535
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
N-benzyl-N-methyl-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 30298525
5-N-benzyl-3-N-phenyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959376
5-N-benzyl-5-N-ethyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951598
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
5-N-benzyl-3-N-(4-bromophenyl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951632
5-N-benzyl-3-N-(4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959379

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112949333) is 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is CN1CCN(c2ccc(Nc3nncc(N(C)Cc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is MZZCMDQFXMONHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-27-12-14-29(15-13-27)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)28(2)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26).
What are the key properties of 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 389.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).