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

C24H27N5O3 — CID 18566510

IUPAC1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O3/c1-18-16-22(26-19-8-10-20(31-2)11-9-19)27-24(25-18)29-14-12-28(13-15-29)23(30)17-32-21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27)
InChIKeyCTXKXDSNUFNYKF-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.26
Rot. Bonds7

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

1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 18566510) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID18566510
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C24H27N5O3/c1-18-16-22(26-19-8-10-20(31-2)11-9-19)27-24(25-18)29-14-12-28(13-15-29)23(30)17-32-21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27)
InChIKeyCTXKXDSNUFNYKF-UHFFFAOYSA-N
XLogP3.26
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 122346111
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 121090371
2-(4-methoxyphenoxy)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122295632
2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122346354
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122346686
2-(4-methoxyphenoxy)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122333760
1-benzofuran-2-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346598
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone (CID 18566510) is 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is CTXKXDSNUFNYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-18-16-22(26-19-8-10-20(31-2)11-9-19)27-24(25-18)29-14-12-28(13-15-29)23(30)17-32-21-6-4-3-5-7-21/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 433.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 18566510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).