4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine

C14H12Cl3FN2O — CID 87513328

IUPAC4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine
SMILESCc1ccc(C(C)C)c(Oc2nc(Cl)c(Cl)c(Cl)n2)c1F
InChIInChI=1S/C14H12Cl3FN2O/c1-6(2)8-5-4-7(3)10(18)11(8)21-14-19-12(16)9(15)13(17)20-14/h4-6H,1-3H3
InChIKeyLCJXADXFFSGFRX-UHFFFAOYSA-N
MW349.62 g/mol
LogP5.80
Rot. Bonds3

About 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine

4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine (PubChem CID 87513328) has the molecular formula C14H12Cl3FN2O and a molecular weight of 349.62 g/mol. Its IUPAC name is 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine
PubChem CID87513328
Molecular FormulaC14H12Cl3FN2O
Molecular Weight349.62 g/mol
Exact Mass348.00
IUPAC Name4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine
SMILESCc1ccc(C(C)C)c(Oc2nc(Cl)c(Cl)c(Cl)n2)c1F
InChIInChI=1S/C14H12Cl3FN2O/c1-6(2)8-5-4-7(3)10(18)11(8)21-14-19-12(16)9(15)13(17)20-14/h4-6H,1-3H3
InChIKeyLCJXADXFFSGFRX-UHFFFAOYSA-N
XLogP5.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dimethylphenoxy)-6-fluoropyrimidin-2-amine
CID 695400
4-Chloro-6-[2-methyl-5-(propan-2-YL)phenoxy]pyrimidin-2-amine
CID 3572121
4,6-Dichloro-2-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 19690796
4,6-dichloro-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidine
CID 149465213
4,6-dichloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidine
CID 159195493
4,6-dichloro-2-[(4-fluoro-2-methyl-2,3-dihydro-1H-inden-5-yl)oxy]pyrimidine
CID 159953605
4-Chloro-5-fluoro-6-(4-fluoro-2,6-dimethylphenoxy)-2-methylpyrimidine
CID 178629153
4-Chloro-6-(2-fluoro-5-methylphenoxy)-5-methylpyrimidine
CID 64855016
4-Chloro-6-(2-fluoro-5-methylphenoxy)-2,5-dimethylpyrimidine
CID 64856168
2-Chloro-5-fluoro-4-(2-methyl-5-propan-2-ylphenoxy)pyrimidine
CID 79080960
2-Chloro-5-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)pyrimidine
CID 79081223
4,6-Dichloro-5-fluoro-2-(3-methoxyphenyl)pyrimidine
CID 80550230

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine?
The IUPAC name of 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine (CID 87513328) is 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine.
What is the SMILES notation for 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine?
The canonical SMILES for 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine is Cc1ccc(C(C)C)c(Oc2nc(Cl)c(Cl)c(Cl)n2)c1F.
What is the InChIKey of 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine?
The InChIKey is LCJXADXFFSGFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3FN2O/c1-6(2)8-5-4-7(3)10(18)11(8)21-14-19-12(16)9(15)13(17)20-14/h4-6H,1-3H3.
What are the key properties of 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine?
4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine has a molecular weight of 349.62 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-2-(2-fluoro-3-methyl-6-propan-2-ylphenoxy)pyrimidine is sourced from PubChem (CID 87513328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).