ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C22H19ClN4O5 — CID 53086632

IUPACethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(OC)c(OC)c2)c2c(-c3ccccc3Cl)noc2n1
InChIInChI=1S/C22H19ClN4O5/c1-4-31-22(28)20-25-19(24-12-9-10-15(29-2)16(11-12)30-3)17-18(27-32-21(17)26-20)13-7-5-6-8-14(13)23/h5-11H,4H2,1-3H3,(H,24,25,26)
InChIKeyHYFRMVAXHCXMBE-UHFFFAOYSA-N
MW454.87 g/mol
LogP4.88
Rot. Bonds7

About ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53086632) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53086632
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Nameethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(OC)c(OC)c2)c2c(-c3ccccc3Cl)noc2n1
InChIInChI=1S/C22H19ClN4O5/c1-4-31-22(28)20-25-19(24-12-9-10-15(29-2)16(11-12)30-3)17-18(27-32-21(17)26-20)13-7-5-6-8-14(13)23/h5-11H,4H2,1-3H3,(H,24,25,26)
InChIKeyHYFRMVAXHCXMBE-UHFFFAOYSA-N
XLogP4.88
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086644
ethyl 3-(2-chlorophenyl)-4-morpholin-4-yl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086640
ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53008054
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53000501
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1070606
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
CID 50759204
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 90613410

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53086632) is ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(Nc2ccc(OC)c(OC)c2)c2c(-c3ccccc3Cl)noc2n1.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is HYFRMVAXHCXMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-4-31-22(28)20-25-19(24-12-9-10-15(29-2)16(11-12)30-3)17-18(27-32-21(17)26-20)13-7-5-6-8-14(13)23/h5-11H,4H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 454.87 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).