2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

C30H30F2N4O2 — CID 44608363

IUPAC2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(OCc5ccccc5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C30H30F2N4O2/c1-2-21-16-34-30(35-17-21)36-12-10-23(11-13-36)20-38-29-26(31)14-25(15-27(29)32)24-8-9-28(33-18-24)37-19-22-6-4-3-5-7-22/h3-9,14-18,23H,2,10-13,19-20H2,1H3
InChIKeyRMZATXPHORKYMY-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.25
Rot. Bonds9

About 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 44608363) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID44608363
Molecular FormulaC30H30F2N4O2
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(OCc5ccccc5)nc4)cc3F)CC2)nc1
InChIInChI=1S/C30H30F2N4O2/c1-2-21-16-34-30(35-17-21)36-12-10-23(11-13-36)20-38-29-26(31)14-25(15-27(29)32)24-8-9-28(33-18-24)37-19-22-6-4-3-5-7-22/h3-9,14-18,23H,2,10-13,19-20H2,1H3
InChIKeyRMZATXPHORKYMY-UHFFFAOYSA-N
XLogP6.25
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 44608363) is 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(OCc5ccccc5)nc4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is RMZATXPHORKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-2-21-16-34-30(35-17-21)36-12-10-23(11-13-36)20-38-29-26(31)14-25(15-27(29)32)24-8-9-28(33-18-24)37-19-22-6-4-3-5-7-22/h3-9,14-18,23H,2,10-13,19-20H2,1H3.
What are the key properties of 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 516.59 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 44608363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).