bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

C26H39N5O3 — CID 139347339

About bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 139347339) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
• PubChem CID: 139347339
• Molecular Formula: C26H39N5O3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.31
• IUPAC Name: bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
• SMILES: C1CC2CC2C1.CC(C)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C20H29N5O3.C6H10/c1-14(2)18(27)24-9-7-20(28,19(3,4)11-24)12-25-13-21-15(10-17(25)26)16-6-8-22-23(16)5;1-2-5-4-6(5)3-1/h6,8,10,13-14,28H,7,9,11-12H2,1-5H3;5-6H,1-4H2
• InChIKey: GPSLKNNIRDKIJS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?

The IUPAC name of bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 139347339) is bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

What is the SMILES notation for bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?

The canonical SMILES for bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is C1CC2CC2C1.CC(C)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1.

What is the InChIKey of bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?

The InChIKey is GPSLKNNIRDKIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.C6H10/c1-14(2)18(27)24-9-7-20(28,19(3,4)11-24)12-25-13-21-15(10-17(25)26)16-6-8-22-23(16)5;1-2-5-4-6(5)3-1/h6,8,10,13-14,28H,7,9,11-12H2,1-5H3;5-6H,1-4H2.

What are the key properties of bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?

bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexane;3-[[4-hydroxy-3,3-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 139347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).