4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

C18H20ClFN4O — CID 10316614

IUPAC4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN4O/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/h3-6,12-13H,1-2,7-11H2
InChIKeyVIKBJCYXHQEQEN-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.05
Rot. Bonds6

About 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 10316614) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID10316614
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC Name4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H20ClFN4O/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/h3-6,12-13H,1-2,7-11H2
InChIKeyVIKBJCYXHQEQEN-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 10316614) is 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is VIKBJCYXHQEQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O/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/h3-6,12-13H,1-2,7-11H2.
What are the key properties of 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 362.84 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 10316614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).