4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione

C17H21N7O2 — CID 10736912

IUPAC4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCNCc2cccc(-n3cccn3)n2)c1=O
InChIInChI=1S/C17H21N7O2/c1-22-16(25)13-20-24(17(22)26)10-3-2-8-18-12-14-6-4-7-15(21-14)23-11-5-9-19-23/h4-7,9,11,13,18H,2-3,8,10,12H2,1H3
InChIKeyLNEJMANYBRPGTJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.09
Rot. Bonds8

About 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione

4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 10736912) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione
PubChem CID10736912
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCNCc2cccc(-n3cccn3)n2)c1=O
InChIInChI=1S/C17H21N7O2/c1-22-16(25)13-20-24(17(22)26)10-3-2-8-18-12-14-6-4-7-15(21-14)23-11-5-9-19-23/h4-7,9,11,13,18H,2-3,8,10,12H2,1H3
InChIKeyLNEJMANYBRPGTJ-UHFFFAOYSA-N
XLogP0.09
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione (CID 10736912) is 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCNCc2cccc(-n3cccn3)n2)c1=O.
What is the InChIKey of 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is LNEJMANYBRPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-22-16(25)13-20-24(17(22)26)10-3-2-8-18-12-14-6-4-7-15(21-14)23-11-5-9-19-23/h4-7,9,11,13,18H,2-3,8,10,12H2,1H3.
What are the key properties of 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione?
4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 355.40 g/mol, XLogP of 0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 10736912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).