6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C29H35N5O4 — CID 69373526

About 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 69373526) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 69373526
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
• SMILES: CCCCC(CC)CCn1c(COc2ccc(CN3C(=O)OC(C)(C)C3=O)cc2)cc2cnc(C#N)nc21
• InChI: InChI=1S/C29H35N5O4/c1-5-7-8-20(6-2)13-14-33-23(15-22-17-31-25(16-30)32-26(22)33)19-37-24-11-9-21(10-12-24)18-34-27(35)29(3,4)38-28(34)36/h9-12,15,17,20H,5-8,13-14,18-19H2,1-4H3
• InChIKey: XNPJRYSRLCRLNA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 69373526) is 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCCCC(CC)CCn1c(COc2ccc(CN3C(=O)OC(C)(C)C3=O)cc2)cc2cnc(C#N)nc21.

What is the InChIKey of 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is XNPJRYSRLCRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-5-7-8-20(6-2)13-14-33-23(15-22-17-31-25(16-30)32-26(22)33)19-37-24-11-9-21(10-12-24)18-34-27(35)29(3,4)38-28(34)36/h9-12,15,17,20H,5-8,13-14,18-19H2,1-4H3.

What are the key properties of 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?

6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 517.63 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69373526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).