[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate

C21H20ClN3O3 — CID 88513807

IUPAC[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
SMILESC#Cc1nc2[nH]c(C)c(COC(=O)C(C)(C)C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-6-16-24-18-17(19(26)25(16)14-9-7-13(22)8-10-14)15(12(2)23-18)11-28-20(27)21(3,4)5/h1,7-10,23H,11H2,2-5H3
InChIKeyIRDZEZVVFJDQDR-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.75
Rot. Bonds3

About [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate

[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 88513807) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID88513807
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
SMILESC#Cc1nc2[nH]c(C)c(COC(=O)C(C)(C)C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3/c1-6-16-24-18-17(19(26)25(16)14-9-7-13(22)8-10-14)15(12(2)23-18)11-28-20(27)21(3,4)5/h1,7-10,23H,11H2,2-5H3
InChIKeyIRDZEZVVFJDQDR-UHFFFAOYSA-N
XLogP3.75
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate (CID 88513807) is [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate is C#Cc1nc2[nH]c(C)c(COC(=O)C(C)(C)C)c2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IRDZEZVVFJDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-6-16-24-18-17(19(26)25(16)14-9-7-13(22)8-10-14)15(12(2)23-18)11-28-20(27)21(3,4)5/h1,7-10,23H,11H2,2-5H3.
What are the key properties of [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate?
[3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 397.86 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-ethynyl-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88513807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).