4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine

C19H29N7 — CID 112945940

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(N3CCN(C)CC3)n2)c(C)c1
InChIInChI=1S/C19H29N7/c1-5-25(6-2)16-7-8-17(15(3)13-16)21-19-22-18(14-20-23-19)26-11-9-24(4)10-12-26/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,21,22,23)
InChIKeyBEKPUJQVJAYHDZ-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.52
Rot. Bonds6

About 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine (PubChem CID 112945940) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
PubChem CID112945940
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(N3CCN(C)CC3)n2)c(C)c1
InChIInChI=1S/C19H29N7/c1-5-25(6-2)16-7-8-17(15(3)13-16)21-19-22-18(14-20-23-19)26-11-9-24(4)10-12-26/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,21,22,23)
InChIKeyBEKPUJQVJAYHDZ-UHFFFAOYSA-N
XLogP2.52
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.52
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

4-N,4-N-diethyl-2-methyl-1-N-[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]benzene-1,4-diamine
CID 112946118
3-N-[4-(diethylamino)-2-methylphenyl]-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960914
N-(4-bromo-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941199
1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 112961452
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943468
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945916
N-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945868
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
CID 112955348

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine (CID 112945940) is 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nncc(N3CCN(C)CC3)n2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine?
The InChIKey is BEKPUJQVJAYHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-5-25(6-2)16-7-8-17(15(3)13-16)21-19-22-18(14-20-23-19)26-11-9-24(4)10-12-26/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,21,22,23).
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine has a molecular weight of 355.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 112945940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).