(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate

C11H16N2O5 — CID 21185415

IUPAC(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate
SMILESCCc1c(OC(=O)O)c(=O)n(CC)c(=O)n1CC
InChIInChI=1S/C11H16N2O5/c1-4-7-8(18-11(16)17)9(14)13(6-3)10(15)12(7)5-2/h4-6H2,1-3H3,(H,16,17)
InChIKeyZKBVKNGYHLLUPI-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.67
Rot. Bonds4

About (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate

(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate (PubChem CID 21185415) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate
PubChem CID21185415
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate
SMILESCCc1c(OC(=O)O)c(=O)n(CC)c(=O)n1CC
InChIInChI=1S/C11H16N2O5/c1-4-7-8(18-11(16)17)9(14)13(6-3)10(15)12(7)5-2/h4-6H2,1-3H3,(H,16,17)
InChIKeyZKBVKNGYHLLUPI-UHFFFAOYSA-N
XLogP0.67
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate?
The IUPAC name of (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate (CID 21185415) is (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate.
What is the SMILES notation for (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate?
The canonical SMILES for (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate is CCc1c(OC(=O)O)c(=O)n(CC)c(=O)n1CC.
What is the InChIKey of (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate?
The InChIKey is ZKBVKNGYHLLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-4-7-8(18-11(16)17)9(14)13(6-3)10(15)12(7)5-2/h4-6H2,1-3H3,(H,16,17).
What are the key properties of (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate?
(1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate has a molecular weight of 256.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4-triethyl-2,6-dioxopyrimidin-5-yl) hydrogen carbonate is sourced from PubChem (CID 21185415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).