ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C21H20N4O7 — CID 46352955

IUPACethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c(=O)c12
InChIInChI=1S/C21H20N4O7/c1-5-30-21(27)17-16-19(32-24-17)22-10-25(20(16)26)9-14-11(2)31-18(23-14)13-7-6-12(28-3)8-15(13)29-4/h6-8,10H,5,9H2,1-4H3
InChIKeyDMUVYMQYWNXMCY-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.59
Rot. Bonds7

About ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46352955) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46352955
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Nameethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c(=O)c12
InChIInChI=1S/C21H20N4O7/c1-5-30-21(27)17-16-19(32-24-17)22-10-25(20(16)26)9-14-11(2)31-18(23-14)13-7-6-12(28-3)8-15(13)29-4/h6-8,10H,5,9H2,1-4H3
InChIKeyDMUVYMQYWNXMCY-UHFFFAOYSA-N
XLogP2.59
TPSA131.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Related Compounds

5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22575323
ethyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352968
ethyl 5-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352977
ethyl 5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46353017
5-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22575313
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763787
ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352810
6-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(3-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 46291330
5-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22575316
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742819
2-(2,5-dimethoxyphenyl)-5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,3-oxazole;hydrochloride
CID 154890867
methyl (2S)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-2-carboxylate
CID 25279437

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46352955) is ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c(=O)c12.
What is the InChIKey of ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is DMUVYMQYWNXMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-5-30-21(27)17-16-19(32-24-17)22-10-25(20(16)26)9-14-11(2)31-18(23-14)13-7-6-12(28-3)8-15(13)29-4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46352955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).