2-chloro-4,4-dimethyl-1H-pyrimidine

C6H9ClN2 — CID 67479805

IUPAC2-chloro-4,4-dimethyl-1H-pyrimidine
SMILESCC1(C)C=CNC(Cl)=N1
InChIInChI=1S/C6H9ClN2/c1-6(2)3-4-8-5(7)9-6/h3-4H,1-2H3,(H,8,9)
InChIKeyABHOQHQJPBFTGN-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.48
Rot. Bonds

About 2-chloro-4,4-dimethyl-1H-pyrimidine

2-chloro-4,4-dimethyl-1H-pyrimidine (PubChem CID 67479805) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyl-1H-pyrimidine.

Molecular Properties

Compound Name2-chloro-4,4-dimethyl-1H-pyrimidine
PubChem CID67479805
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name2-chloro-4,4-dimethyl-1H-pyrimidine
SMILESCC1(C)C=CNC(Cl)=N1
InChIInChI=1S/C6H9ClN2/c1-6(2)3-4-8-5(7)9-6/h3-4H,1-2H3,(H,8,9)
InChIKeyABHOQHQJPBFTGN-UHFFFAOYSA-N
XLogP1.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-dimethyl-1H-pyrimidine?
The IUPAC name of 2-chloro-4,4-dimethyl-1H-pyrimidine (CID 67479805) is 2-chloro-4,4-dimethyl-1H-pyrimidine.
What is the SMILES notation for 2-chloro-4,4-dimethyl-1H-pyrimidine?
The canonical SMILES for 2-chloro-4,4-dimethyl-1H-pyrimidine is CC1(C)C=CNC(Cl)=N1.
What is the InChIKey of 2-chloro-4,4-dimethyl-1H-pyrimidine?
The InChIKey is ABHOQHQJPBFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-6(2)3-4-8-5(7)9-6/h3-4H,1-2H3,(H,8,9).
What are the key properties of 2-chloro-4,4-dimethyl-1H-pyrimidine?
2-chloro-4,4-dimethyl-1H-pyrimidine has a molecular weight of 144.60 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethyl-1H-pyrimidine is sourced from PubChem (CID 67479805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).