methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate

C19H22N4O3 — CID 168546952

IUPACmethyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C19H22N4O3/c1-12-9-22(10-13(2)26-12)15-4-6-16(7-5-15)23-11-14(8-20)17(21)18(23)19(24)25-3/h4-7,11-13H,9-10,21H2,1-3H3
InChIKeyUHOMYBHGPHFFMQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.33
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546952) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168546952
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C19H22N4O3/c1-12-9-22(10-13(2)26-12)15-4-6-16(7-5-15)23-11-14(8-20)17(21)18(23)19(24)25-3/h4-7,11-13H,9-10,21H2,1-3H3
InChIKeyUHOMYBHGPHFFMQ-UHFFFAOYSA-N
XLogP2.33
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168547814
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate (CID 168546952) is methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CC(C)OC(C)C2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is UHOMYBHGPHFFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-9-22(10-13(2)26-12)15-4-6-16(7-5-15)23-11-14(8-20)17(21)18(23)19(24)25-3/h4-7,11-13H,9-10,21H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).