4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine

C20H23F2N5 — CID 153425434

IUPAC4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)nc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H23F2N5/c1-19(2,3)15-10-14(17-25-18(27-26-17)20(4,5)6)23-16(24-15)12-8-7-11(21)9-13(12)22/h7-10H,1-6H3,(H,25,26,27)
InChIKeyHIKGPULOWCIFIL-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.80
Rot. Bonds2

About 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine

4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine (PubChem CID 153425434) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine
PubChem CID153425434
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC Name4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)nc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H23F2N5/c1-19(2,3)15-10-14(17-25-18(27-26-17)20(4,5)6)23-16(24-15)12-8-7-11(21)9-13(12)22/h7-10H,1-6H3,(H,25,26,27)
InChIKeyHIKGPULOWCIFIL-UHFFFAOYSA-N
XLogP4.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 159112351
4-tert-butyl-6-chloro-2-(2-chloro-4-fluorophenyl)pyrimidine
CID 62946502
2-tert-butyl-5-(2,4-difluorophenyl)-4-methylpyridine
CID 121384487
2,4-bis(2,4-difluorophenyl)-6-phenyl-1,3,5-triazine
CID 138569840
2-(3-tert-butylpyrazol-1-yl)-4-[2-[2-(2,4-difluorophenyl)pyrimidin-4-yl]propan-2-yl]pyrimidine
CID 59646022
4-(2,4-difluorophenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-oxazole
CID 162281204
2-tert-butyl-6-(2,4-difluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106517009
[6-tert-butyl-2-(2-chloro-4-fluorophenyl)pyrimidin-4-yl]hydrazine
CID 62944421
4-tert-butyl-6-chloro-2-(4-fluorophenyl)pyrimidine
CID 43557554
2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878708
5-tert-butyl-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
CID 62227006
2-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]butan-2-amine
CID 79811525

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine (CID 153425434) is 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine is CC(C)(C)c1cc(-c2n[nH]c(C(C)(C)C)n2)nc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine?
The InChIKey is HIKGPULOWCIFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5/c1-19(2,3)15-10-14(17-25-18(27-26-17)20(4,5)6)23-16(24-15)12-8-7-11(21)9-13(12)22/h7-10H,1-6H3,(H,25,26,27).
What are the key properties of 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine?
4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine has a molecular weight of 371.44 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-2-(2,4-difluorophenyl)pyrimidine is sourced from PubChem (CID 153425434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).