N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine

C13H21BrN4 — CID 71995875

IUPACN-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CC1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C13H21BrN4/c1-3-5-17(2)9-11-4-6-18(10-11)13-15-7-12(14)8-16-13/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyAUFXYIPFGIUVNB-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.41
Rot. Bonds5

About N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine

N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine (PubChem CID 71995875) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine
PubChem CID71995875
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC NameN-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CC1CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C13H21BrN4/c1-3-5-17(2)9-11-4-6-18(10-11)13-15-7-12(14)8-16-13/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyAUFXYIPFGIUVNB-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine?
The IUPAC name of N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine (CID 71995875) is N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine is CCCN(C)CC1CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine?
The InChIKey is AUFXYIPFGIUVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-3-5-17(2)9-11-4-6-18(10-11)13-15-7-12(14)8-16-13/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine?
N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 313.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 71995875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).