4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

C17H22N6O — CID 112946569

IUPAC4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C)c(Nc2nncc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C17H22N6O/c1-12-8-13(2)16(14(3)9-12)20-17-19-15(10-18-21-17)23-6-4-22(11-24)5-7-23/h8-11H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyBYOJJNUGOHRAMQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.82
Rot. Bonds4

About 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946569) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946569
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCc1cc(C)c(Nc2nncc(N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C17H22N6O/c1-12-8-13(2)16(14(3)9-12)20-17-19-15(10-18-21-17)23-6-4-22(11-24)5-7-23/h8-11H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyBYOJJNUGOHRAMQ-UHFFFAOYSA-N
XLogP1.82
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957031
N-(2-chloro-4,6-dimethylphenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941921
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112939694
6-(4-formylpiperazin-1-yl)-2-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109367506
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
5-(4-methylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazin-3-amine
CID 112945864
N-(3,5-dimethylphenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942649
5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946569) is 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is Cc1cc(C)c(Nc2nncc(N3CCN(C=O)CC3)n2)c(C)c1.
What is the InChIKey of 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is BYOJJNUGOHRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-8-13(2)16(14(3)9-12)20-17-19-15(10-18-21-17)23-6-4-22(11-24)5-7-23/h8-11H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 326.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).