4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine

C9H8Cl2N4 — CID 130485780

IUPAC4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine
SMILESCc1cc(CCl)nc(-n2cc(Cl)cn2)n1
InChIInChI=1S/C9H8Cl2N4/c1-6-2-8(3-10)14-9(13-6)15-5-7(11)4-12-15/h2,4-5H,3H2,1H3
InChIKeyAESDGVHNQDJQIG-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.36
Rot. Bonds2

About 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine

4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine (PubChem CID 130485780) has the molecular formula C9H8Cl2N4 and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine
PubChem CID130485780
Molecular FormulaC9H8Cl2N4
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine
SMILESCc1cc(CCl)nc(-n2cc(Cl)cn2)n1
InChIInChI=1S/C9H8Cl2N4/c1-6-2-8(3-10)14-9(13-6)15-5-7(11)4-12-15/h2,4-5H,3H2,1H3
InChIKeyAESDGVHNQDJQIG-UHFFFAOYSA-N
XLogP2.36
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.36
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-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine (CID 130485780) is 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine is Cc1cc(CCl)nc(-n2cc(Cl)cn2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine?
The InChIKey is AESDGVHNQDJQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4/c1-6-2-8(3-10)14-9(13-6)15-5-7(11)4-12-15/h2,4-5H,3H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine?
4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine has a molecular weight of 243.10 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-chloropyrazol-1-yl)-6-methylpyrimidine is sourced from PubChem (CID 130485780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).