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

C19H18N4O3 — CID 71599594

IUPACethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIInChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-12(7-6-11(14)3)17-16-13(19(25)26-5-2)9-20-18(16)22-10-21-17/h4,6-10H,1,5H2,2-3H3,(H,23,24)(H,20,21,22)
InChIKeyXJBRIBWWNKAGEO-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.23
Rot. Bonds5

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

ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599594) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599594
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIInChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-12(7-6-11(14)3)17-16-13(19(25)26-5-2)9-20-18(16)22-10-21-17/h4,6-10H,1,5H2,2-3H3,(H,23,24)(H,20,21,22)
InChIKeyXJBRIBWWNKAGEO-UHFFFAOYSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.23
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-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599594) is ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C.
What is the InChIKey of ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is XJBRIBWWNKAGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-12(7-6-11(14)3)17-16-13(19(25)26-5-2)9-20-18(16)22-10-21-17/h4,6-10H,1,5H2,2-3H3,(H,23,24)(H,20,21,22).
What are the key properties of ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).