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

C24H34N2O2 — CID 54188370

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

pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (PubChem CID 54188370) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
• PubChem CID: 54188370
• Molecular Formula: C24H34N2O2
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.26
• IUPAC Name: pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
• SMILES: CCCCCOC(=O)c1ncc(C=C(C)C=CC2=C(C)CCCC2(C)C)cn1
• InChI: InChI=1S/C24H34N2O2/c1-6-7-8-14-28-23(27)22-25-16-20(17-26-22)15-18(2)11-12-21-19(3)10-9-13-24(21,4)5/h11-12,15-17H,6-10,13-14H2,1-5H3
• InChIKey: PGSUJINAVKRLJT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 52.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate (CID 54188370) is pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate.

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

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

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

The InChIKey is PGSUJINAVKRLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-6-7-8-14-28-23(27)22-25-16-20(17-26-22)15-18(2)11-12-21-19(3)10-9-13-24(21,4)5/h11-12,15-17H,6-10,13-14H2,1-5H3.

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

pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 54188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).