3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C20H21N9O — CID 66498872

IUPAC3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOc1ccc(N2CCN(c3nccc(-c4nnc5ncnn5c4C)n3)CC2)cc1
InChIInChI=1S/C20H21N9O/c1-14-18(25-26-20-22-13-23-29(14)20)17-7-8-21-19(24-17)28-11-9-27(10-12-28)15-3-5-16(30-2)6-4-15/h3-8,13H,9-12H2,1-2H3
InChIKeyIVNJNCSZDYFARE-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.62
Rot. Bonds4

About 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66498872) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66498872
Molecular FormulaC20H21N9O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOc1ccc(N2CCN(c3nccc(-c4nnc5ncnn5c4C)n3)CC2)cc1
InChIInChI=1S/C20H21N9O/c1-14-18(25-26-20-22-13-23-29(14)20)17-7-8-21-19(24-17)28-11-9-27(10-12-28)15-3-5-16(30-2)6-4-15/h3-8,13H,9-12H2,1-2H3
InChIKeyIVNJNCSZDYFARE-UHFFFAOYSA-N
XLogP1.62
TPSA97.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499540
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 43816924
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 112890301
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyrimidin-4-amine
CID 112901716
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine
CID 4780942
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
CID 112890848

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66498872) is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is COc1ccc(N2CCN(c3nccc(-c4nnc5ncnn5c4C)n3)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is IVNJNCSZDYFARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O/c1-14-18(25-26-20-22-13-23-29(14)20)17-7-8-21-19(24-17)28-11-9-27(10-12-28)15-3-5-16(30-2)6-4-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 403.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66498872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).