1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C18H21FN4O — CID 10065083

IUPAC1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O/c19-16-6-4-15(5-7-16)17(24)3-1-10-22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2,4-9H,1,3,10-14H2
InChIKeyWEVJMQOBCRCIPF-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.40
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 10065083) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID10065083
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O/c19-16-6-4-15(5-7-16)17(24)3-1-10-22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2,4-9H,1,3,10-14H2
InChIKeyWEVJMQOBCRCIPF-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 10065083) is 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is WEVJMQOBCRCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-16-6-4-15(5-7-16)17(24)3-1-10-22-11-13-23(14-12-22)18-20-8-2-9-21-18/h2,4-9H,1,3,10-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 328.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 10065083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).