1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C20H27N5O — CID 112871239

IUPAC1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1
InChIInChI=1S/C20H27N5O/c1-14(2)17-5-7-18(8-6-17)23-19-13-20(22-15(3)21-19)25-11-9-24(10-12-25)16(4)26/h5-8,13-14H,9-12H2,1-4H3,(H,21,22,23)
InChIKeyOTQZJSBHFYLDMR-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112871239) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112871239
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1
InChIInChI=1S/C20H27N5O/c1-14(2)17-5-7-18(8-6-17)23-19-13-20(22-15(3)21-19)25-11-9-24(10-12-25)16(4)26/h5-8,13-14H,9-12H2,1-4H3,(H,21,22,23)
InChIKeyOTQZJSBHFYLDMR-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 99968449
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367873
2-methyl-6-(4-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112869239
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112871239) is 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is OTQZJSBHFYLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14(2)17-5-7-18(8-6-17)23-19-13-20(22-15(3)21-19)25-11-9-24(10-12-25)16(4)26/h5-8,13-14H,9-12H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.32, 4 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-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112871239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).