(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C22H28BrN5O2 — CID 122333358

IUPAC(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H28BrN5O2/c1-16-14-20(26-8-4-3-5-9-26)25-22(24-16)28-12-10-27(11-13-28)21(29)18-15-17(30-2)6-7-19(18)23/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyJXIKJNSPTFMEGU-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.51
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 122333358) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID122333358
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1
InChIInChI=1S/C22H28BrN5O2/c1-16-14-20(26-8-4-3-5-9-26)25-22(24-16)28-12-10-27(11-13-28)21(29)18-15-17(30-2)6-7-19(18)23/h6-7,14-15H,3-5,8-13H2,1-2H3
InChIKeyJXIKJNSPTFMEGU-UHFFFAOYSA-N
XLogP3.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-methoxy-1-methylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339747
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339504
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
N-(3-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 22585362
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343540
(3-fluoro-4-methoxyphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339788
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
(5-methyl-1-phenylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339713

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 122333358) is (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is JXIKJNSPTFMEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c1-16-14-20(26-8-4-3-5-9-26)25-22(24-16)28-12-10-27(11-13-28)21(29)18-15-17(30-2)6-7-19(18)23/h6-7,14-15H,3-5,8-13H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 474.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122333358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).