3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one

C20H25FN4O — CID 110355854

IUPAC3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
SMILESCC(C)C(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-15(2)18(16-4-6-17(21)7-5-16)14-19(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,15,18H,10-14H2,1-2H3
InChIKeyBWOCXZGKKHAOPK-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.09
Rot. Bonds5

About 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one

3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one (PubChem CID 110355854) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
PubChem CID110355854
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
SMILESCC(C)C(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-15(2)18(16-4-6-17(21)7-5-16)14-19(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,15,18H,10-14H2,1-2H3
InChIKeyBWOCXZGKKHAOPK-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
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CID 110298115
3-(4-fluorophenyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 110355835
4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 25351885
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8688565
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3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
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CID 9019880
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one (CID 110355854) is 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one is CC(C)C(CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
The InChIKey is BWOCXZGKKHAOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-15(2)18(16-4-6-17(21)7-5-16)14-19(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,15,18H,10-14H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one?
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 356.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 110355854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).