1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate

C23H28N4O9 — CID 158075626

IUPAC1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
SMILESCc1cn(COCCO)c(=O)[nH]c1=O.Cc1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O5.C8H12N2O4/c1-11-9-17(15(20)16-13(11)18)10-21-7-8-22-14(19)12-5-3-2-4-6-12;1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h2-6,9H,7-8,10H2,1H3,(H,16,18,20);4,11H,2-3,5H2,1H3,(H,9,12,13)
InChIKeyFMIIFWQCQQSEFF-UHFFFAOYSA-N
MW504.50 g/mol
LogP-0.51
Rot. Bonds10

About 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate

1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate (PubChem CID 158075626) has the molecular formula C23H28N4O9 and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
PubChem CID158075626
Molecular FormulaC23H28N4O9
Molecular Weight504.50 g/mol
Exact Mass504.19
IUPAC Name1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
SMILESCc1cn(COCCO)c(=O)[nH]c1=O.Cc1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N2O5.C8H12N2O4/c1-11-9-17(15(20)16-13(11)18)10-21-7-8-22-14(19)12-5-3-2-4-6-12;1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h2-6,9H,7-8,10H2,1H3,(H,16,18,20);4,11H,2-3,5H2,1H3,(H,9,12,13)
InChIKeyFMIIFWQCQQSEFF-UHFFFAOYSA-N
XLogP-0.51
TPSA174.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate (CID 158075626) is 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate is Cc1cn(COCCO)c(=O)[nH]c1=O.Cc1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate?
The InChIKey is FMIIFWQCQQSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5.C8H12N2O4/c1-11-9-17(15(20)16-13(11)18)10-21-7-8-22-14(19)12-5-3-2-4-6-12;1-6-4-10(5-14-3-2-11)8(13)9-7(6)12/h2-6,9H,7-8,10H2,1H3,(H,16,18,20);4,11H,2-3,5H2,1H3,(H,9,12,13).
What are the key properties of 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate?
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate has a molecular weight of 504.50 g/mol, XLogP of -0.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate is sourced from PubChem (CID 158075626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).