ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate

C21H28N2O2 — CID 54362170

About ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate

ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (PubChem CID 54362170) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
• PubChem CID: 54362170
• Molecular Formula: C21H28N2O2
• Molecular Weight: 340.47 g/mol
• Exact Mass: 340.22
• IUPAC Name: ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1ncc(C=C(C)C=CC2=C(C)CCCC2(C)C)cn1
• InChI: InChI=1S/C21H28N2O2/c1-6-25-20(24)19-22-13-17(14-23-19)12-15(2)9-10-18-16(3)8-7-11-21(18,4)5/h9-10,12-14H,6-8,11H2,1-5H3
• InChIKey: UNGJRZQVDNTVJL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (CID 54362170) is ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?

The canonical SMILES for ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate is CCOC(=O)c1ncc(C=C(C)C=CC2=C(C)CCCC2(C)C)cn1.

What is the InChIKey of ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?

The InChIKey is UNGJRZQVDNTVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-6-25-20(24)19-22-13-17(14-23-19)12-15(2)9-10-18-16(3)8-7-11-21(18,4)5/h9-10,12-14H,6-8,11H2,1-5H3.

What are the key properties of ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate?

ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 54362170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).