2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine

C12H18BrN3 — CID 80679897

IUPAC2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCCC2CCCBr)n1
InChIInChI=1S/C12H18BrN3/c1-10-6-8-14-12(15-10)16-9-3-5-11(16)4-2-7-13/h6,8,11H,2-5,7,9H2,1H3
InChIKeyHNXXQOVVQNQKGV-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine

2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine (PubChem CID 80679897) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine
PubChem CID80679897
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCCC2CCCBr)n1
InChIInChI=1S/C12H18BrN3/c1-10-6-8-14-12(15-10)16-9-3-5-11(16)4-2-7-13/h6,8,11H,2-5,7,9H2,1H3
InChIKeyHNXXQOVVQNQKGV-UHFFFAOYSA-N
XLogP2.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine (CID 80679897) is 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CCCC2CCCBr)n1.
What is the InChIKey of 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The InChIKey is HNXXQOVVQNQKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-10-6-8-14-12(15-10)16-9-3-5-11(16)4-2-7-13/h6,8,11H,2-5,7,9H2,1H3.
What are the key properties of 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine?
2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine has a molecular weight of 284.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 80679897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).