ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate

C15H15ClN4O3 — CID 165110497

IUPACethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)n(C)c3ncnc(Cl)c23)noc1C
InChIInChI=1S/C15H15ClN4O3/c1-5-22-15(21)10-8(3)23-19-12(10)9-7(2)20(4)14-11(9)13(16)17-6-18-14/h6H,5H2,1-4H3
InChIKeyZWDNBZWSFKDHDJ-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.07
Rot. Bonds3

About ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 165110497) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID165110497
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Nameethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)n(C)c3ncnc(Cl)c23)noc1C
InChIInChI=1S/C15H15ClN4O3/c1-5-22-15(21)10-8(3)23-19-12(10)9-7(2)20(4)14-11(9)13(16)17-6-18-14/h6H,5H2,1-4H3
InChIKeyZWDNBZWSFKDHDJ-UHFFFAOYSA-N
XLogP3.07
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402
ethyl 3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-cyclopropyl-1,2-oxazole-4-carboxylate
CID 139331103
ethyl 4-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 122129786
ethyl 5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylate
CID 134367383
ethyl 3-acridin-9-yl-5-methyl-1,2-oxazole-4-carboxylate
CID 10065337
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610
ethyl 5-methyl-3-(2-phenyltriazol-4-yl)-1,2-oxazole-4-carboxylate
CID 24774502
ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 170073021
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
(3-ethoxycarbonylfuran-2-yl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529329
ethyl 3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carboxylate
CID 102309206

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate (CID 165110497) is ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(C)n(C)c3ncnc(Cl)c23)noc1C.
What is the InChIKey of ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZWDNBZWSFKDHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-5-22-15(21)10-8(3)23-19-12(10)9-7(2)20(4)14-11(9)13(16)17-6-18-14/h6H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 334.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 165110497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).