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

C20H26N4O6 — CID 166637546

IUPACbis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate
SMILESCc1cc(C)n(CCOC(=O)CCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C20H26N4O6/c1-13-11-15(3)23(19(27)21-13)7-9-29-17(25)5-6-18(26)30-10-8-24-16(4)12-14(2)22-20(24)28/h11-12H,5-10H2,1-4H3
InChIKeyBPCMRXXDJYZZNQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP0.60
Rot. Bonds9

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

bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate (PubChem CID 166637546) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate
PubChem CID166637546
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Namebis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate
SMILESCc1cc(C)n(CCOC(=O)CCC(=O)OCCn2c(C)cc(C)nc2=O)c(=O)n1
InChIInChI=1S/C20H26N4O6/c1-13-11-15(3)23(19(27)21-13)7-9-29-17(25)5-6-18(26)30-10-8-24-16(4)12-14(2)22-20(24)28/h11-12H,5-10H2,1-4H3
InChIKeyBPCMRXXDJYZZNQ-UHFFFAOYSA-N
XLogP0.60
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1,6-Bis[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1yl)ethyl] hexanedioate
CID 166637560
2-(4,6-Dimethyl-2-oxopyrimidin-1(2h)-yl)ethyl acetate
CID 175647253
Butyl 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetate
CID 61674771

Frequently Asked Questions

What is the IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate?
The IUPAC name of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate (CID 166637546) is bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate?
The canonical SMILES for bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate is Cc1cc(C)n(CCOC(=O)CCC(=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] butanedioate?
The InChIKey is BPCMRXXDJYZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-13-11-15(3)23(19(27)21-13)7-9-29-17(25)5-6-18(26)30-10-8-24-16(4)12-14(2)22-20(24)28/h11-12H,5-10H2,1-4H3.
What are the key properties of bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate?
bis[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl] butanedioate has a molecular weight of 418.45 g/mol, XLogP of 0.60, 9 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] butanedioate is sourced from PubChem (CID 166637546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).