ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate

C12H18N2O4 — CID 136678769

IUPACethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(CCCOC)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-3-18-12(16)8-10-13-9(5-4-6-17-2)7-11(15)14-10/h7H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyGGRLZUSLSIVWMP-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.45
Rot. Bonds7

About ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate

ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate (PubChem CID 136678769) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate
PubChem CID136678769
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(CCCOC)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-3-18-12(16)8-10-13-9(5-4-6-17-2)7-11(15)14-10/h7H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyGGRLZUSLSIVWMP-UHFFFAOYSA-N
XLogP0.45
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propanoate
CID 137281230
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842424
methyl 2-(2-butyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 135800037
ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate
CID 135850720
Ethyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate
CID 135850723
6-Hydroxy-2-methylpyrimidine-4-acetic acid methyl ester
CID 135874858
methyl 2-(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136014303
4-(3-butoxypropyl)-2-methyl-1H-pyrimidin-6-one
CID 136448194
methyl 2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136634071
ethyl 2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetate
CID 137058865
ethyl 2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)acetate
CID 140392385
2-(oxolan-3-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136035548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate (CID 136678769) is ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc(CCCOC)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The InChIKey is GGRLZUSLSIVWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-18-12(16)8-10-13-9(5-4-6-17-2)7-11(15)14-10/h7H,3-6,8H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate?
ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate has a molecular weight of 254.29 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-methoxypropyl)-6-oxo-1H-pyrimidin-2-yl]acetate is sourced from PubChem (CID 136678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).