2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C21H30N2O6 — CID 170921235

IUPAC2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc1OC
InChIInChI=1S/C21H30N2O6/c1-6-9-28-16-8-7-15(12-17(16)26-5)19-18(14(4)22-21(25)23-19)20(24)29-11-10-27-13(2)3/h7-8,12-13,18-19H,6,9-11H2,1-5H3,(H,23,25)
InChIKeyYSDRKKDLXLYZBI-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.29
Rot. Bonds10

About 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921235) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921235
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc1OC
InChIInChI=1S/C21H30N2O6/c1-6-9-28-16-8-7-15(12-17(16)26-5)19-18(14(4)22-21(25)23-19)20(24)29-11-10-27-13(2)3/h7-8,12-13,18-19H,6,9-11H2,1-5H3,(H,23,25)
InChIKeyYSDRKKDLXLYZBI-UHFFFAOYSA-N
XLogP3.29
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.29
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

propyl 6-(4-ethoxy-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921257
2-propan-2-yloxyethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921404
2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7103018
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
2-methylpropyl 6-(3-bromo-4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921298
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
heptyl 6-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921153
2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
6-[3-methoxy-4-[2-(2-methylquinolin-4-yl)oxyethoxy]phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylic acid
CID 91935985
prop-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921131
[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7250752

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921235) is 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc1OC.
What is the InChIKey of 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YSDRKKDLXLYZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-6-9-28-16-8-7-15(12-17(16)26-5)19-18(14(4)22-21(25)23-19)20(24)29-11-10-27-13(2)3/h7-8,12-13,18-19H,6,9-11H2,1-5H3,(H,23,25).
What are the key properties of 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).