[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate

C26H36N4O6 — CID 170943268

IUPAC[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate
SMILESCc1cn(C2CCC(COC(=O)OCCNC(Cc3ccccc3)C3CCCCN3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H36N4O6/c1-18-16-30(25(32)29-24(18)31)23-11-10-20(36-23)17-35-26(33)34-14-13-28-22(21-9-5-6-12-27-21)15-19-7-3-2-4-8-19/h2-4,7-8,16,20-23,27-28H,5-6,9-15,17H2,1H3,(H,29,31,32)
InChIKeyKHUWJXDQARICJR-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.02
Rot. Bonds10

About [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate

[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate (PubChem CID 170943268) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate.

Molecular Properties

Compound Name[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate
PubChem CID170943268
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Name[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate
SMILESCc1cn(C2CCC(COC(=O)OCCNC(Cc3ccccc3)C3CCCCN3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H36N4O6/c1-18-16-30(25(32)29-24(18)31)23-11-10-20(36-23)17-35-26(33)34-14-13-28-22(21-9-5-6-12-27-21)15-19-7-3-2-4-8-19/h2-4,7-8,16,20-23,27-28H,5-6,9-15,17H2,1H3,(H,29,31,32)
InChIKeyKHUWJXDQARICJR-UHFFFAOYSA-N
XLogP2.02
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate?
The IUPAC name of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate (CID 170943268) is [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate.
What is the SMILES notation for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate?
The canonical SMILES for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate is Cc1cn(C2CCC(COC(=O)OCCNC(Cc3ccccc3)C3CCCCN3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate?
The InChIKey is KHUWJXDQARICJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-18-16-30(25(32)29-24(18)31)23-11-10-20(36-23)17-35-26(33)34-14-13-28-22(21-9-5-6-12-27-21)15-19-7-3-2-4-8-19/h2-4,7-8,16,20-23,27-28H,5-6,9-15,17H2,1H3,(H,29,31,32).
What are the key properties of [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate?
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate has a molecular weight of 500.60 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2-phenyl-1-piperidin-2-ylethyl)amino]ethyl carbonate is sourced from PubChem (CID 170943268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).