ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C22H25N5O5 — CID 46352835

IUPACethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)c12
InChIInChI=1S/C22H25N5O5/c1-4-31-22(30)19-18-20(32-24-19)23-13-27(21(18)29)12-17(28)26-9-7-25(8-10-26)16-6-5-14(2)11-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyIUMRTIYPZFZPMC-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.53
Rot. Bonds5

About ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46352835) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46352835
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nameethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)c12
InChIInChI=1S/C22H25N5O5/c1-4-31-22(30)19-18-20(32-24-19)23-13-27(21(18)29)12-17(28)26-9-7-25(8-10-26)16-6-5-14(2)11-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyIUMRTIYPZFZPMC-UHFFFAOYSA-N
XLogP1.53
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 22577815
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352832
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352810
ethyl 3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651264
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
ethyl 5-[1-(3-methylanilino)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352953
ethyl 3-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651914
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46352835) is ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncn(CC(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)c12.
What is the InChIKey of ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is IUMRTIYPZFZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-4-31-22(30)19-18-20(32-24-19)23-13-27(21(18)29)12-17(28)26-9-7-25(8-10-26)16-6-5-14(2)11-15(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46352835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).