2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C23H25F2N5O — CID 137268286

IUPAC2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(C)c4ccc(F)cc4F)CC3)nc2)n1
InChIInChI=1S/C23H25F2N5O/c1-3-18-13-22(31)28-23(27-18)16-4-7-21(26-14-16)30-10-8-29(9-11-30)15(2)19-6-5-17(24)12-20(19)25/h4-7,12-15H,3,8-11H2,1-2H3,(H,27,28,31)
InChIKeyWXFJQRCKSYCYLT-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.56
Rot. Bonds5

About 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137268286) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137268286
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(C)c4ccc(F)cc4F)CC3)nc2)n1
InChIInChI=1S/C23H25F2N5O/c1-3-18-13-22(31)28-23(27-18)16-4-7-21(26-14-16)30-10-8-29(9-11-30)15(2)19-6-5-17(24)12-20(19)25/h4-7,12-15H,3,8-11H2,1-2H3,(H,27,28,31)
InChIKeyWXFJQRCKSYCYLT-UHFFFAOYSA-N
XLogP3.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137268286) is 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CCN(C(C)c4ccc(F)cc4F)CC3)nc2)n1.
What is the InChIKey of 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is WXFJQRCKSYCYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-3-18-13-22(31)28-23(27-18)16-4-7-21(26-14-16)30-10-8-29(9-11-30)15(2)19-6-5-17(24)12-20(19)25/h4-7,12-15H,3,8-11H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 425.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137268286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).