methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate

C15H18BrN3O2 — CID 133419969

IUPACmethyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C)Cc2cc(Br)cn2C)nc1C
InChIInChI=1S/C15H18BrN3O2/c1-10-13(15(20)21-4)5-6-14(17-10)19(3)9-12-7-11(16)8-18(12)2/h5-8H,9H2,1-4H3
InChIKeyWKPPWFBEPJJZBO-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.91
Rot. Bonds4

About methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate

methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate (PubChem CID 133419969) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate
PubChem CID133419969
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Namemethyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N(C)Cc2cc(Br)cn2C)nc1C
InChIInChI=1S/C15H18BrN3O2/c1-10-13(15(20)21-4)5-6-14(17-10)19(3)9-12-7-11(16)8-18(12)2/h5-8H,9H2,1-4H3
InChIKeyWKPPWFBEPJJZBO-UHFFFAOYSA-N
XLogP2.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate (CID 133419969) is methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(N(C)Cc2cc(Br)cn2C)nc1C.
What is the InChIKey of methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate?
The InChIKey is WKPPWFBEPJJZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10-13(15(20)21-4)5-6-14(17-10)19(3)9-12-7-11(16)8-18(12)2/h5-8H,9H2,1-4H3.
What are the key properties of methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate?
methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 133419969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).