4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine

C12H9Cl3N2 — CID 87337394

IUPAC4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(Cl)c(Cl)n2)cc1
InChIInChI=1S/C12H9Cl3N2/c1-2-7-3-5-8(6-4-7)12-16-10(14)9(13)11(15)17-12/h3-6H,2H2,1H3
InChIKeyGIDVPOGIGMXZJM-UHFFFAOYSA-N
MW287.58 g/mol
LogP4.67
Rot. Bonds2

About 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine

4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine (PubChem CID 87337394) has the molecular formula C12H9Cl3N2 and a molecular weight of 287.58 g/mol. Its IUPAC name is 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine.

Molecular Properties

Compound Name4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine
PubChem CID87337394
Molecular FormulaC12H9Cl3N2
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine
SMILESCCc1ccc(-c2nc(Cl)c(Cl)c(Cl)n2)cc1
InChIInChI=1S/C12H9Cl3N2/c1-2-7-3-5-8(6-4-7)12-16-10(14)9(13)11(15)17-12/h3-6H,2H2,1H3
InChIKeyGIDVPOGIGMXZJM-UHFFFAOYSA-N
XLogP4.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine?
The IUPAC name of 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine (CID 87337394) is 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine.
What is the SMILES notation for 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine?
The canonical SMILES for 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine is CCc1ccc(-c2nc(Cl)c(Cl)c(Cl)n2)cc1.
What is the InChIKey of 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine?
The InChIKey is GIDVPOGIGMXZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2/c1-2-7-3-5-8(6-4-7)12-16-10(14)9(13)11(15)17-12/h3-6H,2H2,1H3.
What are the key properties of 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine?
4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine has a molecular weight of 287.58 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-2-(4-ethylphenyl)pyrimidine is sourced from PubChem (CID 87337394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).