1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione

C17H30N2O6 — CID 10338452

IUPAC1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione
SMILESCCOC(Cn1cc(C)c(=O)n(CC(OCC)OCC)c1=O)OCC
InChIInChI=1S/C17H30N2O6/c1-6-22-14(23-7-2)11-18-10-13(5)16(20)19(17(18)21)12-15(24-8-3)25-9-4/h10,14-15H,6-9,11-12H2,1-5H3
InChIKeyXOKARPKKKGMEBF-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.12
Rot. Bonds12

About 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione

1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione (PubChem CID 10338452) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione
PubChem CID10338452
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione
SMILESCCOC(Cn1cc(C)c(=O)n(CC(OCC)OCC)c1=O)OCC
InChIInChI=1S/C17H30N2O6/c1-6-22-14(23-7-2)11-18-10-13(5)16(20)19(17(18)21)12-15(24-8-3)25-9-4/h10,14-15H,6-9,11-12H2,1-5H3
InChIKeyXOKARPKKKGMEBF-UHFFFAOYSA-N
XLogP1.12
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione (CID 10338452) is 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione is CCOC(Cn1cc(C)c(=O)n(CC(OCC)OCC)c1=O)OCC.
What is the InChIKey of 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is XOKARPKKKGMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-6-22-14(23-7-2)11-18-10-13(5)16(20)19(17(18)21)12-15(24-8-3)25-9-4/h10,14-15H,6-9,11-12H2,1-5H3.
What are the key properties of 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione?
1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 358.44 g/mol, XLogP of 1.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10338452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).