ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C18H17ClN4O6 — CID 46352810

IUPACethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)N(C)c3cc(Cl)ccc3OC)c(=O)c12
InChIInChI=1S/C18H17ClN4O6/c1-4-28-18(26)15-14-16(29-21-15)20-9-23(17(14)25)8-13(24)22(2)11-7-10(19)5-6-12(11)27-3/h5-7,9H,4,8H2,1-3H3
InChIKeyKXAXZWPHVXWPMI-UHFFFAOYSA-N
MW420.81 g/mol
LogP1.89
Rot. Bonds6

About ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46352810) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46352810
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC Nameethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncn(CC(=O)N(C)c3cc(Cl)ccc3OC)c(=O)c12
InChIInChI=1S/C18H17ClN4O6/c1-4-28-18(26)15-14-16(29-21-15)20-9-23(17(14)25)8-13(24)22(2)11-7-10(19)5-6-12(11)27-3/h5-7,9H,4,8H2,1-3H3
InChIKeyKXAXZWPHVXWPMI-UHFFFAOYSA-N
XLogP1.89
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352832
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
N-(2-ethylphenyl)-N-methyl-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 20924606
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
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 5-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 22577815
ethyl 3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652437
ethyl 4-(2-methoxy-N,5-dimethylanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947946
N-(5-chloro-2-methoxyphenyl)-N-methylcarbamoyl chloride
CID 115194462
2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N,N-dipropylacetamide
CID 46350083
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
N'-(5-chloro-2-methoxyphenyl)-N'-methylmethanediamine
CID 115225518

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46352810) is ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncn(CC(=O)N(C)c3cc(Cl)ccc3OC)c(=O)c12.
What is the InChIKey of ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is KXAXZWPHVXWPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6/c1-4-28-18(26)15-14-16(29-21-15)20-9-23(17(14)25)8-13(24)22(2)11-7-10(19)5-6-12(11)27-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 420.81 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-chloro-2-methoxy-N-methylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46352810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).