1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one

C18H21BrN4O — CID 46454398

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2ncc(Br)cn2)CC1)c1ccccc1
InChIInChI=1S/C18H21BrN4O/c1-2-16(14-6-4-3-5-7-14)17(24)22-8-10-23(11-9-22)18-20-12-15(19)13-21-18/h3-7,12-13,16H,2,8-11H2,1H3
InChIKeyKGZRCXPNPMAHSH-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 46454398) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID46454398
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2ncc(Br)cn2)CC1)c1ccccc1
InChIInChI=1S/C18H21BrN4O/c1-2-16(14-6-4-3-5-7-14)17(24)22-8-10-23(11-9-22)18-20-12-15(19)13-21-18/h3-7,12-13,16H,2,8-11H2,1H3
InChIKeyKGZRCXPNPMAHSH-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 71094905
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031877
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031763
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 46454398) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2ncc(Br)cn2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is KGZRCXPNPMAHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-2-16(14-6-4-3-5-7-14)17(24)22-8-10-23(11-9-22)18-20-12-15(19)13-21-18/h3-7,12-13,16H,2,8-11H2,1H3.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 389.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46454398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).