bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate

C24H34N4O6 — CID 166637571

IUPACbis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate
SMILESCc1cc(C)n(CCOC(=O)CCCCCCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C24H34N4O6/c1-17-15-19(3)27(23(31)25-17)11-13-33-21(29)9-7-5-6-8-10-22(30)34-14-12-28-20(4)16-18(2)26-24(28)32/h15-16H,5-14H2,1-4H3
InChIKeySAOKLQQNQRJHTN-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.16
Rot. Bonds13

About bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate

bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate (PubChem CID 166637571) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate.

Molecular Properties

Compound Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate
PubChem CID166637571
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate
SMILESCc1cc(C)n(CCOC(=O)CCCCCCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C24H34N4O6/c1-17-15-19(3)27(23(31)25-17)11-13-33-21(29)9-7-5-6-8-10-22(30)34-14-12-28-20(4)16-18(2)26-24(28)32/h15-16H,5-14H2,1-4H3
InChIKeySAOKLQQNQRJHTN-UHFFFAOYSA-N
XLogP2.16
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,6-Bis[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1yl)ethyl] hexanedioate
CID 166637560

Frequently Asked Questions

What is the IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate?
The IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate (CID 166637571) is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate.
What is the SMILES notation for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate?
The canonical SMILES for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate is Cc1cc(C)n(CCOC(=O)CCCCCCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1.
What is the InChIKey of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate?
The InChIKey is SAOKLQQNQRJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-17-15-19(3)27(23(31)25-17)11-13-33-21(29)9-7-5-6-8-10-22(30)34-14-12-28-20(4)16-18(2)26-24(28)32/h15-16H,5-14H2,1-4H3.
What are the key properties of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate?
bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate has a molecular weight of 474.56 g/mol, XLogP of 2.16, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] octanedioate is sourced from PubChem (CID 166637571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).