ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C18H16N4O3 — CID 71599598

IUPACethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C18H16N4O3/c1-3-14(23)22-12-7-5-6-11(8-12)16-15-13(18(24)25-4-2)9-19-17(15)21-10-20-16/h3,5-10H,1,4H2,2H3,(H,22,23)(H,19,20,21)
InChIKeyBVWLURYOUXNVCD-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599598) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599598
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1
InChIInChI=1S/C18H16N4O3/c1-3-14(23)22-12-7-5-6-11(8-12)16-15-13(18(24)25-4-2)9-19-17(15)21-10-20-16/h3,5-10H,1,4H2,2H3,(H,22,23)(H,19,20,21)
InChIKeyBVWLURYOUXNVCD-UHFFFAOYSA-N
XLogP2.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599598) is ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1.
What is the InChIKey of ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BVWLURYOUXNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-3-14(23)22-12-7-5-6-11(8-12)16-15-13(18(24)25-4-2)9-19-17(15)21-10-20-16/h3,5-10H,1,4H2,2H3,(H,22,23)(H,19,20,21).
What are the key properties of ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).