2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate

C19H20N2O6 — CID 10619271

IUPAC2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(O)c2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11,17,23H,8-9,12H2,1-2H3,(H,20,24,25)
InChIKeyBQFLDWPEFZPKDJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.47
Rot. Bonds6

About 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate

2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate (PubChem CID 10619271) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
PubChem CID10619271
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cc(C#CC(O)c2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11,17,23H,8-9,12H2,1-2H3,(H,20,24,25)
InChIKeyBQFLDWPEFZPKDJ-UHFFFAOYSA-N
XLogP0.47
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[3-(3-methylphenyl)-3-oxoprop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate
CID 10737882
2-[[2,4-dioxo-5-(3-oxo-3-phenylprop-1-ynyl)pyrimidin-1-yl]methoxy]ethyl acetate
CID 10618225
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
5-amino-1-(2-methoxyethoxymethyl)pyrimidine-2,4-dione
CID 165473870
2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide
CID 135053147
1-[2-[(3,5-dimethylphenyl)methoxy]ethoxymethyl]-5-methylpyrimidine-2,4-dione
CID 4919986
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
5-chloro-1-[2-(3-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 66424169
5-fluoro-1-[2-(3-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 63558385
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate (CID 10619271) is 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate is CC(=O)OCCOCn1cc(C#CC(O)c2cccc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
The InChIKey is BQFLDWPEFZPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-4-3-5-15(10-13)17(23)7-6-16-11-21(19(25)20-18(16)24)12-26-8-9-27-14(2)22/h3-5,10-11,17,23H,8-9,12H2,1-2H3,(H,20,24,25).
What are the key properties of 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate?
2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate has a molecular weight of 372.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]methoxy]ethyl acetate is sourced from PubChem (CID 10619271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).