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

C19H18N4O4 — CID 91928594

IUPACethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1OC
InChIInChI=1S/C19H18N4O4/c1-4-15(24)23-13-8-11(6-7-14(13)26-3)17-16-12(19(25)27-5-2)9-20-18(16)22-10-21-17/h4,6-10H,1,5H2,2-3H3,(H,23,24)(H,20,21,22)
InChIKeyYEVVICJQWKRFLF-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.93
Rot. Bonds6

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

ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928594) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928594
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Nameethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1OC
InChIInChI=1S/C19H18N4O4/c1-4-15(24)23-13-8-11(6-7-14(13)26-3)17-16-12(19(25)27-5-2)9-20-18(16)22-10-21-17/h4,6-10H,1,5H2,2-3H3,(H,23,24)(H,20,21,22)
InChIKeyYEVVICJQWKRFLF-UHFFFAOYSA-N
XLogP2.93
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928594) is ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-methoxy-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)ccc1OC.
What is the InChIKey of ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is YEVVICJQWKRFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-4-15(24)23-13-8-11(6-7-14(13)26-3)17-16-12(19(25)27-5-2)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-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methoxy-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).