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

C10H14ClN3 — CID 63390343

IUPAC2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCC(CCl)C2)n1
InChIInChI=1S/C10H14ClN3/c1-8-2-4-12-10(13-8)14-5-3-9(6-11)7-14/h2,4,9H,3,5-7H2,1H3
InChIKeyWRANPGZPKXQMTM-UHFFFAOYSA-N
MW211.70 g/mol
LogP1.85
Rot. Bonds2

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

2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine (PubChem CID 63390343) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
PubChem CID63390343
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
SMILESCc1ccnc(N2CCC(CCl)C2)n1
InChIInChI=1S/C10H14ClN3/c1-8-2-4-12-10(13-8)14-5-3-9(6-11)7-14/h2,4,9H,3,5-7H2,1H3
InChIKeyWRANPGZPKXQMTM-UHFFFAOYSA-N
XLogP1.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 51.85
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-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The IUPAC name of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine (CID 63390343) is 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine is Cc1ccnc(N2CCC(CCl)C2)n1.
What is the InChIKey of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
The InChIKey is WRANPGZPKXQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3/c1-8-2-4-12-10(13-8)14-5-3-9(6-11)7-14/h2,4,9H,3,5-7H2,1H3.
What are the key properties of 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine?
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine has a molecular weight of 211.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine is sourced from PubChem (CID 63390343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).