4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine

C12H18ClN3O — CID 66334023

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine
SMILESCCCOc1cc(N2CCC(CCl)C2)ncn1
InChIInChI=1S/C12H18ClN3O/c1-2-5-17-12-6-11(14-9-15-12)16-4-3-10(7-13)8-16/h6,9-10H,2-5,7-8H2,1H3
InChIKeyJLBSGAPJDKLGPX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.33
Rot. Bonds5

About 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine

4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine (PubChem CID 66334023) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine
PubChem CID66334023
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine
SMILESCCCOc1cc(N2CCC(CCl)C2)ncn1
InChIInChI=1S/C12H18ClN3O/c1-2-5-17-12-6-11(14-9-15-12)16-4-3-10(7-13)8-16/h6,9-10H,2-5,7-8H2,1H3
InChIKeyJLBSGAPJDKLGPX-UHFFFAOYSA-N
XLogP2.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine (CID 66334023) is 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine is CCCOc1cc(N2CCC(CCl)C2)ncn1.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine?
The InChIKey is JLBSGAPJDKLGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-5-17-12-6-11(14-9-15-12)16-4-3-10(7-13)8-16/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine?
4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine has a molecular weight of 255.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-propoxypyrimidine is sourced from PubChem (CID 66334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).