ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate

C15H19Cl2N3O2 — CID 154585641

IUPACethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C15H19Cl2N3O2/c1-2-22-12(21)7-5-3-4-6-9-20-10-8-11-13(16)18-15(17)19-14(11)20/h8,10H,2-7,9H2,1H3
InChIKeyMNUGXBHJXYSSGK-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.25
Rot. Bonds8

About ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate

ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate (PubChem CID 154585641) has the molecular formula C15H19Cl2N3O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate
PubChem CID154585641
Molecular FormulaC15H19Cl2N3O2
Molecular Weight344.24 g/mol
Exact Mass343.09
IUPAC Nameethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C15H19Cl2N3O2/c1-2-22-12(21)7-5-3-4-6-9-20-10-8-11-13(16)18-15(17)19-14(11)20/h8,10H,2-7,9H2,1H3
InChIKeyMNUGXBHJXYSSGK-UHFFFAOYSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 16-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)hexadecanoate
CID 155689578
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
ethyl 6-(7-chloroindol-1-yl)hexanoate
CID 103474240
ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
CID 58803600
ethyl 6-(7-formylindol-1-yl)hexanoate
CID 102910186
diethyl icosanedioate
CID 5058538
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
CID 86719804
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
CID 10503011
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate?
The IUPAC name of ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate (CID 154585641) is ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate.
What is the SMILES notation for ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate?
The canonical SMILES for ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate is CCOC(=O)CCCCCCn1ccc2c(Cl)nc(Cl)nc21.
What is the InChIKey of ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate?
The InChIKey is MNUGXBHJXYSSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O2/c1-2-22-12(21)7-5-3-4-6-9-20-10-8-11-13(16)18-15(17)19-14(11)20/h8,10H,2-7,9H2,1H3.
What are the key properties of ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate?
ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate has a molecular weight of 344.24 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)heptanoate is sourced from PubChem (CID 154585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).