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

C21H29N5O — CID 50748360

IUPAC3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)CC(C)C)CC3)nc(C)n2)cc1
InChIInChI=1S/C21H29N5O/c1-15(2)13-21(27)26-11-9-25(10-12-26)20-14-19(22-17(4)23-20)24-18-7-5-16(3)6-8-18/h5-8,14-15H,9-13H2,1-4H3,(H,22,23,24)
InChIKeyCDVABRQOVBLJBX-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.53
Rot. Bonds5

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

3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 50748360) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID50748360
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)CC(C)C)CC3)nc(C)n2)cc1
InChIInChI=1S/C21H29N5O/c1-15(2)13-21(27)26-11-9-25(10-12-26)20-14-19(22-17(4)23-20)24-18-7-5-16(3)6-8-18/h5-8,14-15H,9-13H2,1-4H3,(H,22,23,24)
InChIKeyCDVABRQOVBLJBX-UHFFFAOYSA-N
XLogP3.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
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
3-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 70703521
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
(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
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 122348587
3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348742
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348592

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 50748360) is 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is Cc1ccc(Nc2cc(N3CCN(C(=O)CC(C)C)CC3)nc(C)n2)cc1.
What is the InChIKey of 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is CDVABRQOVBLJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15(2)13-21(27)26-11-9-25(10-12-26)20-14-19(22-17(4)23-20)24-18-7-5-16(3)6-8-18/h5-8,14-15H,9-13H2,1-4H3,(H,22,23,24).
What are the key properties of 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 367.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 50748360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).