(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H24BrN5O — CID 121090329

IUPAC(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)n2)cc1
InChIInChI=1S/C23H24BrN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyHEKPEGACFHPQNJ-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.56
Rot. Bonds4

About (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121090329) has the molecular formula C23H24BrN5O and a molecular weight of 466.38 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121090329
Molecular FormulaC23H24BrN5O
Molecular Weight466.38 g/mol
Exact Mass465.12
IUPAC Name(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)n2)cc1
InChIInChI=1S/C23H24BrN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyHEKPEGACFHPQNJ-UHFFFAOYSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348487
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741431
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122348469

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121090329) is (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)n2)cc1.
What is the InChIKey of (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HEKPEGACFHPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27).
What are the key properties of (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 466.38 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121090329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).