4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine

C22H26F2N4 — CID 140597044

IUPAC4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine
SMILESCn1nc(-c2cc(F)cc(-c3nccc(C(C)(C)C)n3)c2)c(C(C)(C)C)c1F
InChIInChI=1S/C22H26F2N4/c1-21(2,3)16-8-9-25-20(26-16)14-10-13(11-15(23)12-14)18-17(22(4,5)6)19(24)28(7)27-18/h8-12H,1-7H3
InChIKeyFWFGLLDVSCHBKS-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.42
Rot. Bonds2

About 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine

4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine (PubChem CID 140597044) has the molecular formula C22H26F2N4 and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine
PubChem CID140597044
Molecular FormulaC22H26F2N4
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine
SMILESCn1nc(-c2cc(F)cc(-c3nccc(C(C)(C)C)n3)c2)c(C(C)(C)C)c1F
InChIInChI=1S/C22H26F2N4/c1-21(2,3)16-8-9-25-20(26-16)14-10-13(11-15(23)12-14)18-17(22(4,5)6)19(24)28(7)27-18/h8-12H,1-7H3
InChIKeyFWFGLLDVSCHBKS-UHFFFAOYSA-N
XLogP5.42
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine?
The IUPAC name of 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine (CID 140597044) is 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine?
The canonical SMILES for 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine is Cn1nc(-c2cc(F)cc(-c3nccc(C(C)(C)C)n3)c2)c(C(C)(C)C)c1F.
What is the InChIKey of 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine?
The InChIKey is FWFGLLDVSCHBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4/c1-21(2,3)16-8-9-25-20(26-16)14-10-13(11-15(23)12-14)18-17(22(4,5)6)19(24)28(7)27-18/h8-12H,1-7H3.
What are the key properties of 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine?
4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine has a molecular weight of 384.47 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(4-tert-butyl-5-fluoro-1-methylpyrazol-3-yl)-5-fluorophenyl]pyrimidine is sourced from PubChem (CID 140597044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).