ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone

C21H33FN4O — CID 155711023

IUPACethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
SMILESCC.CC.CC.O=C(c1ccc(F)cc1)c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C15H15FN4O.3C2H6/c16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20;3*1-2/h1-4,9-10,17H,5-8H2;3*1-2H3
InChIKeyIGRYCTLVXVTDQS-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.33
Rot. Bonds3

About ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone

ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone (PubChem CID 155711023) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Nameethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
PubChem CID155711023
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Nameethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
SMILESCC.CC.CC.O=C(c1ccc(F)cc1)c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C15H15FN4O.3C2H6/c16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20;3*1-2/h1-4,9-10,17H,5-8H2;3*1-2H3
InChIKeyIGRYCTLVXVTDQS-UHFFFAOYSA-N
XLogP4.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-piperazin-1-ylpyrimidin-5-yl)ethanone;hydrochloride
CID 154810154
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
5-(4-fluorophenyl)sulfanyl-2-piperazin-1-ylpyrimidine
CID 170986344
4-(2-piperazin-1-ylpyrimidin-5-yl)benzamide
CID 135146176
2-(4-fluorophenyl)-2-(2-piperazin-1-ylpyrimidin-5-yl)propan-1-ol
CID 118022920
5-bromo-2-piperazin-1-ylpyrimidine;ethane
CID 143817069
5-[(4-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine
CID 157163231
5-[(4-fluorophenyl)methoxy]-2-piperazin-1-ylpyrimidine;hydrochloride
CID 172813583
4,4-difluoro-3-methyl-N-(2-piperazin-1-ylpyrimidin-5-yl)piperidine-1-carboxamide
CID 128764131
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
[6-(4-fluorophenyl)-3-pyridinyl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 1485800
5-methyl-2-piperazin-1-ylpyrimidine;2-methylpropane
CID 145233053

Frequently Asked Questions

What is the IUPAC name of ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone (CID 155711023) is ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone is CC.CC.CC.O=C(c1ccc(F)cc1)c1cnc(N2CCNCC2)nc1.
What is the InChIKey of ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is IGRYCTLVXVTDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O.3C2H6/c16-13-3-1-11(2-4-13)14(21)12-9-18-15(19-10-12)20-7-5-17-6-8-20;3*1-2/h1-4,9-10,17H,5-8H2;3*1-2H3.
What are the key properties of ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone?
ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 376.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 155711023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).