2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C18H21BrN4O2 — CID 108731933

IUPAC2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)ncn1
InChIInChI=1S/C18H21BrN4O2/c1-13-11-17(21-12-20-13)22-7-9-23(10-8-22)18(24)14(2)25-16-5-3-15(19)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyWDBKFJJRLUEVFF-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.66
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 108731933) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID108731933
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)ncn1
InChIInChI=1S/C18H21BrN4O2/c1-13-11-17(21-12-20-13)22-7-9-23(10-8-22)18(24)14(2)25-16-5-3-15(19)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyWDBKFJJRLUEVFF-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 70703532
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121106961
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
CID 78841438
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80707640
2-(3,5-dimethylphenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121060531

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 108731933) is 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1cc(N2CCN(C(=O)C(C)Oc3ccc(Br)cc3)CC2)ncn1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is WDBKFJJRLUEVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-13-11-17(21-12-20-13)22-7-9-23(10-8-22)18(24)14(2)25-16-5-3-15(19)4-6-16/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 405.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108731933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).