4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine

C22H29F3N2 — CID 14691558

IUPAC4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine
SMILESCc1cc(C)c(-c2nc(C(F)(F)F)nc(C(C)(C)C)c2C(C)(C)C)c(C)c1
InChIInChI=1S/C22H29F3N2/c1-12-10-13(2)15(14(3)11-12)17-16(20(4,5)6)18(21(7,8)9)27-19(26-17)22(23,24)25/h10-11H,1-9H3
InChIKeyIJQYHTOSUJGMLR-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.68
Rot. Bonds1

About 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine

4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine (PubChem CID 14691558) has the molecular formula C22H29F3N2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine.

Molecular Properties

Compound Name4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine
PubChem CID14691558
Molecular FormulaC22H29F3N2
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine
SMILESCc1cc(C)c(-c2nc(C(F)(F)F)nc(C(C)(C)C)c2C(C)(C)C)c(C)c1
InChIInChI=1S/C22H29F3N2/c1-12-10-13(2)15(14(3)11-12)17-16(20(4,5)6)18(21(7,8)9)27-19(26-17)22(23,24)25/h10-11H,1-9H3
InChIKeyIJQYHTOSUJGMLR-UHFFFAOYSA-N
XLogP6.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
6-Ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11020649
5-(4-Tert-butylphenyl)-6-ethylpyrimidine-2,4-diamine
CID 10945514
4-Propyl-6-m-tolylpyrimidine-2-carbonitrile
CID 46881451
5-(Aminomethyl)-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 10125952
6-Ethyl-5-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 13926967
4-(3-Cyclopentylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881449
4-(3,4-Dimethylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881453
4-Propyl-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 46882092
4-Propyl-6-(4-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 46882095
4-(3-Isopropylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862367
4-(3-Cyclopropylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862370

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine?
The IUPAC name of 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine (CID 14691558) is 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine.
What is the SMILES notation for 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine?
The canonical SMILES for 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine is Cc1cc(C)c(-c2nc(C(F)(F)F)nc(C(C)(C)C)c2C(C)(C)C)c(C)c1.
What is the InChIKey of 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine?
The InChIKey is IJQYHTOSUJGMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2/c1-12-10-13(2)15(14(3)11-12)17-16(20(4,5)6)18(21(7,8)9)27-19(26-17)22(23,24)25/h10-11H,1-9H3.
What are the key properties of 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine?
4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine has a molecular weight of 378.48 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine is sourced from PubChem (CID 14691558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).