carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate

C14H17N3O4 — CID 163534104

IUPACcarbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate
SMILESCCOC(=O)C(CC)c1ncnc2c1ccn2C.O=C=O
InChIInChI=1S/C13H17N3O2.CO2/c1-4-9(13(17)18-5-2)11-10-6-7-16(3)12(10)15-8-14-11;2-1-3/h6-9H,4-5H2,1-3H3;
InChIKeyDVMLERKYNWTNBW-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.44
Rot. Bonds4

About carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate

carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate (PubChem CID 163534104) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate
PubChem CID163534104
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namecarbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate
SMILESCCOC(=O)C(CC)c1ncnc2c1ccn2C.O=C=O
InChIInChI=1S/C13H17N3O2.CO2/c1-4-9(13(17)18-5-2)11-10-6-7-16(3)12(10)15-8-14-11;2-1-3/h6-9H,4-5H2,1-3H3;
InChIKeyDVMLERKYNWTNBW-UHFFFAOYSA-N
XLogP1.44
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate?
The IUPAC name of carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate (CID 163534104) is carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate.
What is the SMILES notation for carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate?
The canonical SMILES for carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate is CCOC(=O)C(CC)c1ncnc2c1ccn2C.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate?
The InChIKey is DVMLERKYNWTNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.CO2/c1-4-9(13(17)18-5-2)11-10-6-7-16(3)12(10)15-8-14-11;2-1-3/h6-9H,4-5H2,1-3H3;.
What are the key properties of carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate?
carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate has a molecular weight of 291.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)butanoate is sourced from PubChem (CID 163534104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).