3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

C18H22N2O5 — CID 166334199

IUPAC3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)OCCCOCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O5/c1-14-12-20(18(23)19-17(14)22)13-16(21)25-10-5-9-24-11-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,19,22,23)
InChIKeyQKGBXISDRPAMDX-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.04
Rot. Bonds9

About 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 166334199) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID166334199
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)OCCCOCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O5/c1-14-12-20(18(23)19-17(14)22)13-16(21)25-10-5-9-24-11-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,19,22,23)
InChIKeyQKGBXISDRPAMDX-UHFFFAOYSA-N
XLogP1.04
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
(2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 90182093
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 15476695
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
2-[2,4-dioxo-5-(2-phenylmethoxyethyl)pyrimidin-1-yl]acetic acid
CID 141105320
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 66737741
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide
CID 11645614

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (CID 166334199) is 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is Cc1cn(CC(=O)OCCCOCCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is QKGBXISDRPAMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-14-12-20(18(23)19-17(14)22)13-16(21)25-10-5-9-24-11-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,19,22,23).
What are the key properties of 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 346.38 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)propyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 166334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).