6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

C16H19N5O2 — CID 17129797

IUPAC6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(-n2[nH]c3[nH]c(C(C)(C)C)cc(=O)c3c2=O)n1
InChIInChI=1S/C16H19N5O2/c1-8-6-9(2)18-15(17-8)21-14(23)12-10(22)7-11(16(3,4)5)19-13(12)20-21/h6-7H,1-5H3,(H2,19,20,22)
InChIKeyGZYVZRYJANRPSD-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.71
Rot. Bonds1

About 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 17129797) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID17129797
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(-n2[nH]c3[nH]c(C(C)(C)C)cc(=O)c3c2=O)n1
InChIInChI=1S/C16H19N5O2/c1-8-6-9(2)18-15(17-8)21-14(23)12-10(22)7-11(16(3,4)5)19-13(12)20-21/h6-7H,1-5H3,(H2,19,20,22)
InChIKeyGZYVZRYJANRPSD-UHFFFAOYSA-N
XLogP1.71
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1-[(4,6-dimethylpyrimidin-2-yl)amino]-4-hydroxy-6-methylpyridin-2(1H)-one
CID 54679877
2-(4,6-Dimethylpyrimidin-2-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 12771908
2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-5-propyl-1H-pyrazolo[3,4-b]pyridine-3,4(2H,7H)-dione
CID 7694279
Bis[3-hydroxy-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-2h-pyrazol-4-yl]methane
CID 136664370
2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021877
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-pentyl-1H-pyrazol-5-ol
CID 8070671
1-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
CID 16421705
2-(4,6-dimethylpyrimidin-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-3,4(2H,7H)-dione
CID 7556531
5-tert-butyl-2-(4,6-dimethyl-2-pyrimidinyl)-4H-pyrazol-3-one
CID 1829002
2-(4,6-dimethylpyrimidin-2-yl)-5-propyl-1H-pyrazol-3-one
CID 1835870
(4S)-2-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-5-methylidenepyrazolidin-3-one
CID 1838736
(4R)-2-(4,6-dimethylpyrimidin-2-yl)-4-ethyl-5-methylidenepyrazolidin-3-one
CID 1838739

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione (CID 17129797) is 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1cc(C)nc(-n2[nH]c3[nH]c(C(C)(C)C)cc(=O)c3c2=O)n1.
What is the InChIKey of 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is GZYVZRYJANRPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-8-6-9(2)18-15(17-8)21-14(23)12-10(22)7-11(16(3,4)5)19-13(12)20-21/h6-7H,1-5H3,(H2,19,20,22).
What are the key properties of 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione?
6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 313.36 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4,6-dimethylpyrimidin-2-yl)-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 17129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).