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

C26H30FN3O3 — CID 45166728

IUPAC5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC
InChIInChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-10-21(27)11-8-18)24(29-17)19-6-5-13-30(15-19)16-20-9-12-23(31-2)26(33-4)25(20)32-3/h7-12,14,19H,5-6,13,15-16H2,1-4H3
InChIKeyRZJRFUOSHPUIEX-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.00
Rot. Bonds7

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

5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine (PubChem CID 45166728) 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-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
PubChem CID45166728
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC
InChIInChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-10-21(27)11-8-18)24(29-17)19-6-5-13-30(15-19)16-20-9-12-23(31-2)26(33-4)25(20)32-3/h7-12,14,19H,5-6,13,15-16H2,1-4H3
InChIKeyRZJRFUOSHPUIEX-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-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine (CID 45166728) is 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine is COc1ccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC.
What is the InChIKey of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
The InChIKey is RZJRFUOSHPUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-28-14-22(18-7-10-21(27)11-8-18)24(29-17)19-6-5-13-30(15-19)16-20-9-12-23(31-2)26(33-4)25(20)32-3/h7-12,14,19H,5-6,13,15-16H2,1-4H3.
What are the key properties of 5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine?
5-(4-fluorophenyl)-2-methyl-4-[1-[(2,3,4-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-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine is sourced from PubChem (CID 45166728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).