4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol

C18H22BrFN4O — CID 10476595

IUPAC4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H22BrFN4O/c19-15-12-21-18(22-13-15)24-10-8-23(9-11-24)7-1-2-17(25)14-3-5-16(20)6-4-14/h3-6,12-13,17,25H,1-2,7-11H2
InChIKeyUASRUXDOOPQISL-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol

4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 10476595) has the molecular formula C18H22BrFN4O and a molecular weight of 409.30 g/mol. Its IUPAC name is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID10476595
Molecular FormulaC18H22BrFN4O
Molecular Weight409.30 g/mol
Exact Mass408.10
IUPAC Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESOC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H22BrFN4O/c19-15-12-21-18(22-13-15)24-10-8-23(9-11-24)7-1-2-17(25)14-3-5-16(20)6-4-14/h3-6,12-13,17,25H,1-2,7-11H2
InChIKeyUASRUXDOOPQISL-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (CID 10476595) is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is OC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is UASRUXDOOPQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O/c19-15-12-21-18(22-13-15)24-10-8-23(9-11-24)7-1-2-17(25)14-3-5-16(20)6-4-14/h3-6,12-13,17,25H,1-2,7-11H2.
What are the key properties of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 409.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 10476595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).