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

C22H22N4O7 — CID 46352977

IUPACethyl 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
SMILESCCOC(=O)c1noc2nc(C)n(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c(=O)c12
InChIInChI=1S/C22H22N4O7/c1-6-31-22(28)18-17-20(33-25-18)23-12(3)26(21(17)27)10-14-11(2)32-19(24-14)13-7-8-15(29-4)16(9-13)30-5/h7-9H,6,10H2,1-5H3
InChIKeyZDFCVRLRYKZAHY-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.90
Rot. Bonds7

About 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

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 (PubChem CID 46352977) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID46352977
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1noc2nc(C)n(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c(=O)c12
InChIInChI=1S/C22H22N4O7/c1-6-31-22(28)18-17-20(33-25-18)23-12(3)26(21(17)27)10-14-11(2)32-19(24-14)13-7-8-15(29-4)16(9-13)30-5/h7-9H,6,10H2,1-5H3
InChIKeyZDFCVRLRYKZAHY-UHFFFAOYSA-N
XLogP2.90
TPSA131.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-[2-(2-methoxyanilino)-2-oxoethyl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352859
7-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 20951786
[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 45156819
2-(3,4-dimethoxyphenyl)-5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazole
CID 25460209
ethyl 6-methyl-5-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352897
5-amino-1-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 91887061
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1noc2nc(C)n(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is ZDFCVRLRYKZAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-6-31-22(28)18-17-20(33-25-18)23-12(3)26(21(17)27)10-14-11(2)32-19(24-14)13-7-8-15(29-4)16(9-13)30-5/h7-9H,6,10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 454.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46352977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).