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

C19H18N4O3 — CID 71599509

IUPACethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1C
InChIInChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-6-7-12(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)
InChIKeyZEDVWMUPMKSMPT-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.23
Rot. Bonds5

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

ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599509) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599509
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1C
InChIInChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-6-7-12(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)
InChIKeyZEDVWMUPMKSMPT-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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Related Compounds

CID 118705186
CID 118705186
CID 138624627
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CID 9840840
CID 9840840
CID 71599594
CID 71599594
CID 89629876
CID 89629876
CID 25190894
CID 25190894
CID 122189152
CID 122189152
CID 122189162
CID 122189162
CID 122189173
CID 122189173
CID 122189174
CID 122189174
CID 10550254
CID 10550254
CID 71231461
CID 71231461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599509) is ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-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)c1C.
What is the InChIKey of ethyl 4-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZEDVWMUPMKSMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-4-15(24)23-14-8-6-7-12(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-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[2-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-[2-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).