(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H21BrN6O — CID 122345630

IUPAC(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ncn2)c1C
InChIInChI=1S/C20H21BrN6O/c1-14-15(2)27(13-24-14)19-11-18(22-12-23-19)25-7-9-26(10-8-25)20(28)16-3-5-17(21)6-4-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPDFJSTFGCZMUCW-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.00
Rot. Bonds3

About (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122345630) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122345630
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ncn2)c1C
InChIInChI=1S/C20H21BrN6O/c1-14-15(2)27(13-24-14)19-11-18(22-12-23-19)25-7-9-26(10-8-25)20(28)16-3-5-17(21)6-4-16/h3-6,11-13H,7-10H2,1-2H3
InChIKeyPDFJSTFGCZMUCW-UHFFFAOYSA-N
XLogP3.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345408
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
(4-bromophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342182
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 122345477
(4-chlorophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923129
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345540
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122345630) is (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ncn2)c1C.
What is the InChIKey of (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is PDFJSTFGCZMUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-14-15(2)27(13-24-14)19-11-18(22-12-23-19)25-7-9-26(10-8-25)20(28)16-3-5-17(21)6-4-16/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 441.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122345630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).