4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile

C29H33N5O3 — CID 160623021

About 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile

4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile (PubChem CID 160623021) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile
• PubChem CID: 160623021
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile
• SMILES: CC1(C)C(CC(=O)c2cnc(N3CCC(CC=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1
• InChI: InChI=1S/C29H33N5O3/c1-28(2)25(29(3,4)26(28)37-23-6-5-20(15-30)21(13-23)16-31)14-24(36)22-17-32-27(33-18-22)34-10-7-19(8-11-34)9-12-35/h5-6,12-13,17-19,25-26H,7-11,14H2,1-4H3
• InChIKey: ICRDNNJQTVIHHQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 119.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile?

The IUPAC name of 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile (CID 160623021) is 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile is CC1(C)C(CC(=O)c2cnc(N3CCC(CC=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1.

What is the InChIKey of 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile?

The InChIKey is ICRDNNJQTVIHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-28(2)25(29(3,4)26(28)37-23-6-5-20(15-30)21(13-23)16-31)14-24(36)22-17-32-27(33-18-22)34-10-7-19(8-11-34)9-12-35/h5-6,12-13,17-19,25-26H,7-11,14H2,1-4H3.

What are the key properties of 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile?

4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile has a molecular weight of 499.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 160623021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).