5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine

C26H30FN3O3 — CID 45166508

IUPAC5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1cc(OC)c(OC)cc1CN1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-9-21(27)10-8-18)26(29-17)19-6-5-11-30(15-19)16-20-12-24(32-3)25(33-4)13-23(20)31-2/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3
InChIKeyIOXQJHWMMROOTK-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.00
Rot. Bonds7

About 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine

5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine (PubChem CID 45166508) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
PubChem CID45166508
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1cc(OC)c(OC)cc1CN1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-9-21(27)10-8-18)26(29-17)19-6-5-11-30(15-19)16-20-12-24(32-3)25(33-4)13-23(20)31-2/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3
InChIKeyIOXQJHWMMROOTK-UHFFFAOYSA-N
XLogP5.00
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine (CID 45166508) is 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine is COc1cc(OC)c(OC)cc1CN1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The InChIKey is IOXQJHWMMROOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-9-21(27)10-8-18)26(29-17)19-6-5-11-30(15-19)16-20-12-24(32-3)25(33-4)13-23(20)31-2/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine has a molecular weight of 451.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine is sourced from PubChem (CID 45166508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).