2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H29N5O3 — CID 122348677

IUPAC2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H29N5O3/c1-18-4-6-20(7-5-18)28-23-16-24(27-19(2)26-23)29-12-14-30(15-13-29)25(31)17-33-22-10-8-21(32-3)9-11-22/h4-11,16H,12-15,17H2,1-3H3,(H,26,27,28)
InChIKeyGNHQDZFFEYTGQW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.57
Rot. Bonds7

About 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122348677) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122348677
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H29N5O3/c1-18-4-6-20(7-5-18)28-23-16-24(27-19(2)26-23)29-12-14-30(15-13-29)25(31)17-33-22-10-8-21(32-3)9-11-22/h4-11,16H,12-15,17H2,1-3H3,(H,26,27,28)
InChIKeyGNHQDZFFEYTGQW-UHFFFAOYSA-N
XLogP3.57
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122332287
1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122350326
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348712
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122348677) is 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GNHQDZFFEYTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18-4-6-20(7-5-18)28-23-16-24(27-19(2)26-23)29-12-14-30(15-13-29)25(31)17-33-22-10-8-21(32-3)9-11-22/h4-11,16H,12-15,17H2,1-3H3,(H,26,27,28).
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 447.54 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122348677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).