(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C21H23BrN6O — CID 121072286

IUPAC(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(C)n2)n1
InChIInChI=1S/C21H23BrN6O/c1-14-11-15(2)28(25-14)20-13-19(23-16(3)24-20)26-7-9-27(10-8-26)21(29)17-5-4-6-18(22)12-17/h4-6,11-13H,7-10H2,1-3H3
InChIKeySDMZTJVBIICBPK-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.31
Rot. Bonds3

About (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121072286) has the molecular formula C21H23BrN6O and a molecular weight of 455.36 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121072286
Molecular FormulaC21H23BrN6O
Molecular Weight455.36 g/mol
Exact Mass454.11
IUPAC Name(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(C)n2)n1
InChIInChI=1S/C21H23BrN6O/c1-14-11-15(2)28(25-14)20-13-19(23-16(3)24-20)26-7-9-27(10-8-26)21(29)17-5-4-6-18(22)12-17/h4-6,11-13H,7-10H2,1-3H3
InChIKeySDMZTJVBIICBPK-UHFFFAOYSA-N
XLogP3.31
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122338007
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122337944
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-ethoxynaphthalen-1-yl)methanone
CID 122337964
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 122337970

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 121072286) is (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nc(C)n2)n1.
What is the InChIKey of (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SDMZTJVBIICBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O/c1-14-11-15(2)28(25-14)20-13-19(23-16(3)24-20)26-7-9-27(10-8-26)21(29)17-5-4-6-18(22)12-17/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 455.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121072286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).