2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C18H23N5O2 — CID 7694290

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCCCCCc1c(C)[nH]c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2c1=O
InChIInChI=1S/C18H23N5O2/c1-5-6-7-8-13-12(4)21-16-14(15(13)24)17(25)23(22-16)18-19-10(2)9-11(3)20-18/h9H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyCVVTZRATBXAABF-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.46
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 7694290) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID7694290
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCCCCCc1c(C)[nH]c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2c1=O
InChIInChI=1S/C18H23N5O2/c1-5-6-7-8-13-12(4)21-16-14(15(13)24)17(25)23(22-16)18-19-10(2)9-11(3)20-18/h9H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyCVVTZRATBXAABF-UHFFFAOYSA-N
XLogP2.46
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 7694290) is 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is CCCCCc1c(C)[nH]c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2c1=O.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is CVVTZRATBXAABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-5-6-7-8-13-12(4)21-16-14(15(13)24)17(25)23(22-16)18-19-10(2)9-11(3)20-18/h9H,5-8H2,1-4H3,(H2,21,22,24).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 341.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-pentyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 7694290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).