5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine

C12H17Cl2N3O — CID 80752691

IUPAC5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(N2CCCC2CCCCl)n1
InChIInChI=1S/C12H17Cl2N3O/c1-18-12-15-8-10(14)11(16-12)17-7-3-5-9(17)4-2-6-13/h8-9H,2-7H2,1H3
InChIKeyCOWGVEPOKNMYHR-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.13
Rot. Bonds5

About 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine

5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine (PubChem CID 80752691) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine.

Molecular Properties

Compound Name5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine
PubChem CID80752691
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(N2CCCC2CCCCl)n1
InChIInChI=1S/C12H17Cl2N3O/c1-18-12-15-8-10(14)11(16-12)17-7-3-5-9(17)4-2-6-13/h8-9H,2-7H2,1H3
InChIKeyCOWGVEPOKNMYHR-UHFFFAOYSA-N
XLogP3.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.13
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 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine?
The IUPAC name of 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine (CID 80752691) is 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine.
What is the SMILES notation for 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine?
The canonical SMILES for 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine is COc1ncc(Cl)c(N2CCCC2CCCCl)n1.
What is the InChIKey of 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine?
The InChIKey is COWGVEPOKNMYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O/c1-18-12-15-8-10(14)11(16-12)17-7-3-5-9(17)4-2-6-13/h8-9H,2-7H2,1H3.
What are the key properties of 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine?
5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine has a molecular weight of 290.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine is sourced from PubChem (CID 80752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).