methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate

C21H24N4O3 — CID 118069032

IUPACmethyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3nc(C(C)C)cn3C)cc2)cn1C
InChIInChI=1S/C21H24N4O3/c1-13(2)17-12-25(4)19(23-17)20(26)22-16-8-6-14(7-9-16)15-10-18(21(27)28-5)24(3)11-15/h6-13H,1-5H3,(H,22,26)
InChIKeyXAUZRNVECYACJQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.59
Rot. Bonds5

About methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate

methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate (PubChem CID 118069032) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
PubChem CID118069032
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3nc(C(C)C)cn3C)cc2)cn1C
InChIInChI=1S/C21H24N4O3/c1-13(2)17-12-25(4)19(23-17)20(26)22-16-8-6-14(7-9-16)15-10-18(21(27)28-5)24(3)11-15/h6-13H,1-5H3,(H,22,26)
InChIKeyXAUZRNVECYACJQ-UHFFFAOYSA-N
XLogP3.59
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate (CID 118069032) is methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)c3nc(C(C)C)cn3C)cc2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate?
The InChIKey is XAUZRNVECYACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13(2)17-12-25(4)19(23-17)20(26)22-16-8-6-14(7-9-16)15-10-18(21(27)28-5)24(3)11-15/h6-13H,1-5H3,(H,22,26).
What are the key properties of methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-[(1-methyl-4-propan-2-ylimidazole-2-carbonyl)amino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 118069032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).