ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate

C22H22N4O3 — CID 70919981

IUPACethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cnc(OC)nc2)n1-c1ccc(C#N)cc1C
InChIInChI=1S/C22H22N4O3/c1-4-29-21(27)10-7-18-6-9-20(17-13-24-22(28-3)25-14-17)26(18)19-8-5-16(12-23)11-15(19)2/h5-6,8-9,11,13-14H,4,7,10H2,1-3H3
InChIKeyYHIKRKFQVHKLCJ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate

ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate (PubChem CID 70919981) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate
PubChem CID70919981
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cnc(OC)nc2)n1-c1ccc(C#N)cc1C
InChIInChI=1S/C22H22N4O3/c1-4-29-21(27)10-7-18-6-9-20(17-13-24-22(28-3)25-14-17)26(18)19-8-5-16(12-23)11-15(19)2/h5-6,8-9,11,13-14H,4,7,10H2,1-3H3
InChIKeyYHIKRKFQVHKLCJ-UHFFFAOYSA-N
XLogP3.62
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate (CID 70919981) is ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2cnc(OC)nc2)n1-c1ccc(C#N)cc1C.
What is the InChIKey of ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate?
The InChIKey is YHIKRKFQVHKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(27)10-7-18-6-9-20(17-13-24-22(28-3)25-14-17)26(18)19-8-5-16(12-23)11-15(19)2/h5-6,8-9,11,13-14H,4,7,10H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate has a molecular weight of 390.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-cyano-2-methylphenyl)-5-(2-methoxypyrimidin-5-yl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 70919981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).