2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine

C9H14ClN3 — CID 115347152

IUPAC2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ncc(CCl)cn1
InChIInChI=1S/C9H14ClN3/c1-13(2)4-3-9-11-6-8(5-10)7-12-9/h6-7H,3-5H2,1-2H3
InChIKeyKGSJCWBWFFHULC-UHFFFAOYSA-N
MW199.69 g/mol
LogP1.32
Rot. Bonds4

About 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine

2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine (PubChem CID 115347152) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine
PubChem CID115347152
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC Name2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ncc(CCl)cn1
InChIInChI=1S/C9H14ClN3/c1-13(2)4-3-9-11-6-8(5-10)7-12-9/h6-7H,3-5H2,1-2H3
InChIKeyKGSJCWBWFFHULC-UHFFFAOYSA-N
XLogP1.32
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 51.32
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-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine (CID 115347152) is 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine is CN(C)CCc1ncc(CCl)cn1.
What is the InChIKey of 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine?
The InChIKey is KGSJCWBWFFHULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-13(2)4-3-9-11-6-8(5-10)7-12-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine?
2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine has a molecular weight of 199.69 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)pyrimidin-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 115347152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).