ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C17H15ClN4O5 — CID 46352832

IUPACethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C17H15ClN4O5/c1-2-26-17(25)14-13-15(27-21-14)20-9-22(16(13)24)8-12(23)19-7-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,23)
InChIKeyWVXWOIIPLNTCOI-UHFFFAOYSA-N
MW390.78 g/mol
LogP1.53
Rot. Bonds6

About ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46352832) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46352832
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Nameethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C17H15ClN4O5/c1-2-26-17(25)14-13-15(27-21-14)20-9-22(16(13)24)8-12(23)19-7-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,23)
InChIKeyWVXWOIIPLNTCOI-UHFFFAOYSA-N
XLogP1.53
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
ethyl 3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651747
ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352810
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 46350148
N-[(4-chlorophenyl)methyl]-2-(3,6-dimethyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53086738
N-[(4-chlorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 25399300
ethyl 5-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 22577815
ethyl 3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652593
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
ethyl 6-methyl-5-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352897
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46352832) is ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is WVXWOIIPLNTCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-2-26-17(25)14-13-15(27-21-14)20-9-22(16(13)24)8-12(23)19-7-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,23).
What are the key properties of ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 390.78 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46352832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).