(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C21H22BrN5O2S — CID 122346657

IUPAC(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc(Br)cs4)CC3)n2)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-14-11-19(24-16-3-5-17(29-2)6-4-16)25-21(23-14)27-9-7-26(8-10-27)20(28)18-12-15(22)13-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyCIQHIOMCSJRGBR-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.32
Rot. Bonds5

About (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 122346657) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID122346657
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc(Br)cs4)CC3)n2)cc1
InChIInChI=1S/C21H22BrN5O2S/c1-14-11-19(24-16-3-5-17(29-2)6-4-16)25-21(23-14)27-9-7-26(8-10-27)20(28)18-12-15(22)13-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyCIQHIOMCSJRGBR-UHFFFAOYSA-N
XLogP4.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 122346460
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346739
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
(4-bromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 17173770

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 122346657) is (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc(Br)cs4)CC3)n2)cc1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is CIQHIOMCSJRGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-14-11-19(24-16-3-5-17(29-2)6-4-16)25-21(23-14)27-9-7-26(8-10-27)20(28)18-12-15(22)13-30-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25).
What are the key properties of (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 488.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122346657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).