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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Related Compounds

(1-Benzyl-2-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid
CID 11608862
2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11652270
Ethyl 3-phenyl-2-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 66963820
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid butyl ester
CID 10567857
(6-Methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-acetic acid ethyl ester
CID 10589885
(2-methyl-1-pyridin-3-ylmethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid
CID 23582349
2-[2-Methyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67218973
methyl 2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
CID 67218699
Imidazo(1,2-a)pyridine-3-acetic acid, 6-methyl-2-(5-methyl-2-pyridinyl)-, ethyl ester
CID 13259032
methyl 2-(1H-pyrrolo(2,3-b)pyridin-6-yl)acetate
CID 86767752
Ethyl 2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 10707875
(4-Methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
CID 59420178

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).