methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate

C19H21N5O5 — CID 168548949

IUPACmethyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)NNC(=O)c1c(C)cc(C)cc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C19H21N5O5/c1-5-29-19(27)23-22-17(25)14-11(3)6-10(2)7-13(14)24-9-12(8-20)15(21)16(24)18(26)28-4/h6-7,9H,5,21H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyIWKBZKAIYHAMBO-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.73
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate (PubChem CID 168548949) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate
PubChem CID168548949
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)NNC(=O)c1c(C)cc(C)cc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C19H21N5O5/c1-5-29-19(27)23-22-17(25)14-11(3)6-10(2)7-13(14)24-9-12(8-20)15(21)16(24)18(26)28-4/h6-7,9H,5,21H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyIWKBZKAIYHAMBO-UHFFFAOYSA-N
XLogP1.73
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
CID 168547865
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate (CID 168548949) is methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate is CCOC(=O)NNC(=O)c1c(C)cc(C)cc1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate?
The InChIKey is IWKBZKAIYHAMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-5-29-19(27)23-22-17(25)14-11(3)6-10(2)7-13(14)24-9-12(8-20)15(21)16(24)18(26)28-4/h6-7,9H,5,21H2,1-4H3,(H,22,25)(H,23,27).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-[(ethoxycarbonylamino)carbamoyl]-3,5-dimethylphenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).