4-(chloromethyl)-4-methyl-1H-pyrimidine

C6H9ClN2 — CID 67926848

IUPAC4-(chloromethyl)-4-methyl-1H-pyrimidine
SMILESCC1(CCl)C=CNC=N1
InChIInChI=1S/C6H9ClN2/c1-6(4-7)2-3-8-5-9-6/h2-3,5H,4H2,1H3,(H,8,9)
InChIKeyFRPIMYGHYHBAAV-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.13
Rot. Bonds1

About 4-(chloromethyl)-4-methyl-1H-pyrimidine

4-(chloromethyl)-4-methyl-1H-pyrimidine (PubChem CID 67926848) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 4-(chloromethyl)-4-methyl-1H-pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-4-methyl-1H-pyrimidine
PubChem CID67926848
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name4-(chloromethyl)-4-methyl-1H-pyrimidine
SMILESCC1(CCl)C=CNC=N1
InChIInChI=1S/C6H9ClN2/c1-6(4-7)2-3-8-5-9-6/h2-3,5H,4H2,1H3,(H,8,9)
InChIKeyFRPIMYGHYHBAAV-UHFFFAOYSA-N
XLogP1.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-methyl-1H-pyrimidine?
The IUPAC name of 4-(chloromethyl)-4-methyl-1H-pyrimidine (CID 67926848) is 4-(chloromethyl)-4-methyl-1H-pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-4-methyl-1H-pyrimidine?
The canonical SMILES for 4-(chloromethyl)-4-methyl-1H-pyrimidine is CC1(CCl)C=CNC=N1.
What is the InChIKey of 4-(chloromethyl)-4-methyl-1H-pyrimidine?
The InChIKey is FRPIMYGHYHBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-6(4-7)2-3-8-5-9-6/h2-3,5H,4H2,1H3,(H,8,9).
What are the key properties of 4-(chloromethyl)-4-methyl-1H-pyrimidine?
4-(chloromethyl)-4-methyl-1H-pyrimidine has a molecular weight of 144.60 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-methyl-1H-pyrimidine is sourced from PubChem (CID 67926848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).