methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate

C18H20N6O3 — CID 168546846

IUPACmethyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1N(C)C)n(C)c(=O)n2C
InChIInChI=1S/C18H20N6O3/c1-21(2)11-6-12-13(23(4)18(26)22(12)3)7-14(11)24-9-10(8-19)15(20)16(24)17(25)27-5/h6-7,9H,20H2,1-5H3
InChIKeyCPHJCCWWTFNPKV-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.97
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate (PubChem CID 168546846) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate
PubChem CID168546846
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Namemethyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1N(C)C)n(C)c(=O)n2C
InChIInChI=1S/C18H20N6O3/c1-21(2)11-6-12-13(23(4)18(26)22(12)3)7-14(11)24-9-10(8-19)15(20)16(24)17(25)27-5/h6-7,9H,20H2,1-5H3
InChIKeyCPHJCCWWTFNPKV-UHFFFAOYSA-N
XLogP0.97
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
CID 168550303
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate (CID 168546846) is methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc2c(cc1N(C)C)n(C)c(=O)n2C.
What is the InChIKey of methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate?
The InChIKey is CPHJCCWWTFNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-21(2)11-6-12-13(23(4)18(26)22(12)3)7-14(11)24-9-10(8-19)15(20)16(24)17(25)27-5/h6-7,9H,20H2,1-5H3.
What are the key properties of methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).