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

C18H24N2O5 — CID 10405457

IUPAC5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-2-3-8-25-16-6-4-5-14(11-16)10-15-12-20(13-24-9-7-21)18(23)19-17(15)22/h4-6,11-12,21H,2-3,7-10,13H2,1H3,(H,19,22,23)
InChIKeyXJVHEQVQHPSZGU-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.27
Rot. Bonds10

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

5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (PubChem CID 10405457) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
PubChem CID10405457
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
SMILESCCCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIInChI=1S/C18H24N2O5/c1-2-3-8-25-16-6-4-5-14(11-16)10-15-12-20(13-24-9-7-21)18(23)19-17(15)22/h4-6,11-12,21H,2-3,7-10,13H2,1H3,(H,19,22,23)
InChIKeyXJVHEQVQHPSZGU-UHFFFAOYSA-N
XLogP1.27
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
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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Related Compounds

1-((2-Hydroxyethoxy)methyl)-5-((3-(phenylmethoxy)phenyl)methyl)-2,4(1H,3H)-pyrimidinedione
CID 134111
Primidolol
CID 68563
5-(3-Benzyloxy)benzyl-1-((2-hydroxyethoxy)methyl)barbituric acid
CID 4369476
5-Benzyloxybenzyluracil
CID 99314
1-(1,3-Dihydroxypropan-2-yloxymethyl)-5-[[3-(3-fluorophenoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 9801990
5-(3-Propoxy-benzyl)-1H-pyrimidine-2,4-dione
CID 9992761
1-(2-Hydroxy-1-hydroxymethyl-ethoxymethyl)-5-(3-propoxy-benzyl)-1H-pyrimidine-2,4-dione
CID 9998846
5-(3-sec-Butoxy-benzyl)-1-(2-hydroxy-ethoxymethyl)-1H-pyrimidine-2,4-dione
CID 10020654
5-[3-(3-Fluoro-propoxy)-benzyl]-1-(2-hydroxy-ethoxymethyl)-1H-pyrimidine-2,4-dione
CID 10043575
5-(3-Allyloxy-benzyl)-1-(2-hydroxy-ethoxymethyl)-1H-pyrimidine-2,4-dione
CID 10088126
5-[[3-(3-Chlorophenoxy)phenyl]methyl]-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
CID 10320629
3-[3-[[1-(2-Hydroxyethoxymethyl)-2,4-dioxopyrimidin-5-yl]methyl]phenoxy]benzonitrile
CID 10408249

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione (CID 10405457) is 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is CCCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is XJVHEQVQHPSZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-3-8-25-16-6-4-5-14(11-16)10-15-12-20(13-24-9-7-21)18(23)19-17(15)22/h4-6,11-12,21H,2-3,7-10,13H2,1H3,(H,19,22,23).
What are the key properties of 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione?
5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butoxyphenyl)methyl]-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10405457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).