2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C38H71N5O4 — CID 126746315

About 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 126746315) has the molecular formula C38H71N5O4 and a molecular weight of 662.02 g/mol. Its IUPAC name is 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
• PubChem CID: 126746315
• Molecular Formula: C38H71N5O4
• Molecular Weight: 662.02 g/mol
• Exact Mass: 661.55
• IUPAC Name: 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
• SMILES: CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)NC2(C)NC(=O)C=C(C)N2)C1
• InChI: InChI=1S/C38H71N5O4/c1-8-10-12-14-16-17-19-21-23-31(22-20-18-15-13-11-9-2)27-47-35(46)40-32-25-36(4,5)28-37(6,26-32)29-39-34(45)43-38(7)41-30(3)24-33(44)42-38/h24,31-32,41H,8-23,25-29H2,1-7H3,(H,40,46)(H,42,44)(H2,39,43,45)
• InChIKey: AZRNKAIKWJRADT-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 120.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.02
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?

The IUPAC name of 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 126746315) is 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

What is the SMILES notation for 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?

The canonical SMILES for 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)NC2(C)NC(=O)C=C(C)N2)C1.

What is the InChIKey of 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?

The InChIKey is AZRNKAIKWJRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N5O4/c1-8-10-12-14-16-17-19-21-23-31(22-20-18-15-13-11-9-2)27-47-35(46)40-32-25-36(4,5)28-37(6,26-32)29-39-34(45)43-38(7)41-30(3)24-33(44)42-38/h24,31-32,41H,8-23,25-29H2,1-7H3,(H,40,46)(H,42,44)(H2,39,43,45).

What are the key properties of 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?

2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 662.02 g/mol, XLogP of 8.79, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 126746315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).