2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine

C17H19F2N3 — CID 133480545

IUPAC2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCC(Cc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C17H19F2N3/c1-12-10-20-17(21-11-12)22-6-4-13(5-7-22)8-14-2-3-15(18)16(19)9-14/h2-3,9-11,13H,4-8H2,1H3
InChIKeyZJFSDZXQHXIAAR-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.52
Rot. Bonds3

About 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine

2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine (PubChem CID 133480545) has the molecular formula C17H19F2N3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine
PubChem CID133480545
Molecular FormulaC17H19F2N3
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCC(Cc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C17H19F2N3/c1-12-10-20-17(21-11-12)22-6-4-13(5-7-22)8-14-2-3-15(18)16(19)9-14/h2-3,9-11,13H,4-8H2,1H3
InChIKeyZJFSDZXQHXIAAR-UHFFFAOYSA-N
XLogP3.52
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine (CID 133480545) is 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine is Cc1cnc(N2CCC(Cc3ccc(F)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The InChIKey is ZJFSDZXQHXIAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3/c1-12-10-20-17(21-11-12)22-6-4-13(5-7-22)8-14-2-3-15(18)16(19)9-14/h2-3,9-11,13H,4-8H2,1H3.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine?
2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine has a molecular weight of 303.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 133480545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).