ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate

C10H12N4O2 — CID 57429049

IUPACethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate
SMILESCCOC(=O)CNc1ncnc2[nH]ccc12
InChIInChI=1S/C10H12N4O2/c1-2-16-8(15)5-12-10-7-3-4-11-9(7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14)
InChIKeyCDJQBHMQHPGWAX-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.93
Rot. Bonds4

About ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate

ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate (PubChem CID 57429049) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate
PubChem CID57429049
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Nameethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate
SMILESCCOC(=O)CNc1ncnc2[nH]ccc12
InChIInChI=1S/C10H12N4O2/c1-2-16-8(15)5-12-10-7-3-4-11-9(7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14)
InChIKeyCDJQBHMQHPGWAX-UHFFFAOYSA-N
XLogP0.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate?
The IUPAC name of ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate (CID 57429049) is ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate.
What is the SMILES notation for ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate?
The canonical SMILES for ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate is CCOC(=O)CNc1ncnc2[nH]ccc12.
What is the InChIKey of ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate?
The InChIKey is CDJQBHMQHPGWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-16-8(15)5-12-10-7-3-4-11-9(7)13-6-14-10/h3-4,6H,2,5H2,1H3,(H2,11,12,13,14).
What are the key properties of ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate?
ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate has a molecular weight of 220.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)acetate is sourced from PubChem (CID 57429049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).