3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine

C13H21BrN4 — CID 113420407

IUPAC3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
SMILESCCN1CCC(CNc2ncc(N)c(C)c2Br)C1
InChIInChI=1S/C13H21BrN4/c1-3-18-5-4-10(8-18)6-16-13-12(14)9(2)11(15)7-17-13/h7,10H,3-6,8,15H2,1-2H3,(H,16,17)
InChIKeyNPMANPVIGATFCK-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.49
Rot. Bonds4

About 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine

3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine (PubChem CID 113420407) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
PubChem CID113420407
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
SMILESCCN1CCC(CNc2ncc(N)c(C)c2Br)C1
InChIInChI=1S/C13H21BrN4/c1-3-18-5-4-10(8-18)6-16-13-12(14)9(2)11(15)7-17-13/h7,10H,3-6,8,15H2,1-2H3,(H,16,17)
InChIKeyNPMANPVIGATFCK-UHFFFAOYSA-N
XLogP2.49
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine (CID 113420407) is 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine is CCN1CCC(CNc2ncc(N)c(C)c2Br)C1.
What is the InChIKey of 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine?
The InChIKey is NPMANPVIGATFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-3-18-5-4-10(8-18)6-16-13-12(14)9(2)11(15)7-17-13/h7,10H,3-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine?
3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine has a molecular weight of 313.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 113420407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).