1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C20H27N5O — CID 50748323

IUPAC1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1
InChIInChI=1S/C20H27N5O/c1-4-5-20(26)25-12-10-24(11-13-25)19-14-18(21-16(3)22-19)23-17-8-6-15(2)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyTXRWUWFDRFTPSB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.29
Rot. Bonds5

About 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 50748323) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID50748323
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1
InChIInChI=1S/C20H27N5O/c1-4-5-20(26)25-12-10-24(11-13-25)19-14-18(21-16(3)22-19)23-17-8-6-15(2)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23)
InChIKeyTXRWUWFDRFTPSB-UHFFFAOYSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348742
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
3-[2-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 122348763
2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348592
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348584
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122348779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 50748323) is 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is TXRWUWFDRFTPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-4-5-20(26)25-12-10-24(11-13-25)19-14-18(21-16(3)22-19)23-17-8-6-15(2)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 50748323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).