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

C22H30N4O6 — CID 166637560

IUPACbis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate
SMILESCc1cc(C)n(CCOC(=O)CCCCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C22H30N4O6/c1-15-13-17(3)25(21(29)23-15)9-11-31-19(27)7-5-6-8-20(28)32-12-10-26-18(4)14-16(2)24-22(26)30/h13-14H,5-12H2,1-4H3
InChIKeyGLVIIXNOSMGKKG-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.38
Rot. Bonds11

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

bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate (PubChem CID 166637560) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate
PubChem CID166637560
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate
SMILESCc1cc(C)n(CCOC(=O)CCCCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C22H30N4O6/c1-15-13-17(3)25(21(29)23-15)9-11-31-19(27)7-5-6-8-20(28)32-12-10-26-18(4)14-16(2)24-22(26)30/h13-14H,5-12H2,1-4H3
InChIKeyGLVIIXNOSMGKKG-UHFFFAOYSA-N
XLogP1.38
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.38
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

1,4-Bis[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1yl)ethyl] butanedioate
CID 166637546
1,8-Bis[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1yl)ethyl] octanedioate
CID 166637571
Ethyl 6-(4,6-dimethyl-2-oxopyrimidin-1-yl)hexanoate
CID 64294671

Frequently Asked Questions

What is the IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate?
The IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate (CID 166637560) is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate.
What is the SMILES notation for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate?
The canonical SMILES for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate is Cc1cc(C)n(CCOC(=O)CCCCC(=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] hexanedioate?
The InChIKey is GLVIIXNOSMGKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-15-13-17(3)25(21(29)23-15)9-11-31-19(27)7-5-6-8-20(28)32-12-10-26-18(4)14-16(2)24-22(26)30/h13-14H,5-12H2,1-4H3.
What are the key properties of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate?
bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] hexanedioate has a molecular weight of 446.50 g/mol, XLogP of 1.38, 11 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] hexanedioate is sourced from PubChem (CID 166637560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).