2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine

C8H13ClN2 — CID 155084276

IUPAC2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine
SMILESCCC1=CC(C)N(C)C(Cl)=N1
InChIInChI=1S/C8H13ClN2/c1-4-7-5-6(2)11(3)8(9)10-7/h5-6H,4H2,1-3H3
InChIKeyFUCOKIJJHWQXMX-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.21
Rot. Bonds1

About 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine

2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine (PubChem CID 155084276) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine.

Molecular Properties

Compound Name2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine
PubChem CID155084276
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine
SMILESCCC1=CC(C)N(C)C(Cl)=N1
InChIInChI=1S/C8H13ClN2/c1-4-7-5-6(2)11(3)8(9)10-7/h5-6H,4H2,1-3H3
InChIKeyFUCOKIJJHWQXMX-UHFFFAOYSA-N
XLogP2.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine?
The IUPAC name of 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine (CID 155084276) is 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine.
What is the SMILES notation for 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine?
The canonical SMILES for 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine is CCC1=CC(C)N(C)C(Cl)=N1.
What is the InChIKey of 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine?
The InChIKey is FUCOKIJJHWQXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-4-7-5-6(2)11(3)8(9)10-7/h5-6H,4H2,1-3H3.
What are the key properties of 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine?
2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine has a molecular weight of 172.66 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-3,4-dimethyl-4H-pyrimidine is sourced from PubChem (CID 155084276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).