2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine

C21H24F2N4O2 — CID 118430554

IUPAC2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine
SMILESCc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C21H24F2N4O2/c1-12(2)28-19-17(29-18-15(22)8-7-9-16(18)23)13(3)27(26-19)14-10-24-20(25-11-14)21(4,5)6/h7-12H,1-6H3
InChIKeyOVYKTGGZGUDSPT-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.13
Rot. Bonds5

About 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine

2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine (PubChem CID 118430554) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine
PubChem CID118430554
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine
SMILESCc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(C(C)(C)C)nc1
InChIInChI=1S/C21H24F2N4O2/c1-12(2)28-19-17(29-18-15(22)8-7-9-16(18)23)13(3)27(26-19)14-10-24-20(25-11-14)21(4,5)6/h7-12H,1-6H3
InChIKeyOVYKTGGZGUDSPT-UHFFFAOYSA-N
XLogP5.13
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine (CID 118430554) is 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine is Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(C(C)(C)C)nc1.
What is the InChIKey of 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine?
The InChIKey is OVYKTGGZGUDSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-12(2)28-19-17(29-18-15(22)8-7-9-16(18)23)13(3)27(26-19)14-10-24-20(25-11-14)21(4,5)6/h7-12H,1-6H3.
What are the key properties of 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine?
2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine has a molecular weight of 402.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]pyrimidine is sourced from PubChem (CID 118430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).