[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C21H27N3O7 — CID 24576951

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OCCC(C)C)c(OC)c2)n1
InChIInChI=1S/C21H27N3O7/c1-13(2)8-9-30-15-7-6-14(10-16(15)27-3)20(26)31-12-17(25)22-21-23-18(28-4)11-19(24-21)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,23,24,25)
InChIKeyWUYAVRZBUOEXCN-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.72
Rot. Bonds11

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 24576951) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID24576951
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OCCC(C)C)c(OC)c2)n1
InChIInChI=1S/C21H27N3O7/c1-13(2)8-9-30-15-7-6-14(10-16(15)27-3)20(26)31-12-17(25)22-21-23-18(28-4)11-19(24-21)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,23,24,25)
InChIKeyWUYAVRZBUOEXCN-UHFFFAOYSA-N
XLogP2.72
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501417
[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501403
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24526063
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2540998
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
CID 51485366

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 24576951) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OCCC(C)C)c(OC)c2)n1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is WUYAVRZBUOEXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-13(2)8-9-30-15-7-6-14(10-16(15)27-3)20(26)31-12-17(25)22-21-23-18(28-4)11-19(24-21)29-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,22,23,24,25).
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 433.46 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 24576951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).