5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

C18H24N2O5 — CID 10020654

IUPAC5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-3-13(2)25-16-6-4-5-14(10-16)9-15-11-20(12-24-8-7-21)18(23)19-17(15)22/h4-6,10-11,13,21H,3,7-9,12H2,1-2H3,(H,19,22,23)
InChIKeyQSYHNDCZGFNRHJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.27
Rot. Bonds9

About 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione

5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (PubChem CID 10020654) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
PubChem CID10020654
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-3-13(2)25-16-6-4-5-14(10-16)9-15-11-20(12-24-8-7-21)18(23)19-17(15)22/h4-6,10-11,13,21H,3,7-9,12H2,1-2H3,(H,19,22,23)
InChIKeyQSYHNDCZGFNRHJ-UHFFFAOYSA-N
XLogP1.27
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (CID 10020654) is 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is CCC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is QSYHNDCZGFNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-13(2)25-16-6-4-5-14(10-16)9-15-11-20(12-24-8-7-21)18(23)19-17(15)22/h4-6,10-11,13,21H,3,7-9,12H2,1-2H3,(H,19,22,23).
What are the key properties of 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butan-2-yloxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10020654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).