1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H23N5O2 — CID 112888936

IUPAC1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C22H23N5O2/c1-17(28)26-13-15-27(16-14-26)21-11-12-23-22(25-21)24-18-7-9-20(10-8-18)29-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,23,24,25)
InChIKeyVCQZBACPSNPYOT-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112888936) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112888936
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C22H23N5O2/c1-17(28)26-13-15-27(16-14-26)21-11-12-23-22(25-21)24-18-7-9-20(10-8-18)29-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,23,24,25)
InChIKeyVCQZBACPSNPYOT-UHFFFAOYSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
N-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898748
N-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155556296
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112888936) is 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is VCQZBACPSNPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-17(28)26-13-15-27(16-14-26)21-11-12-23-22(25-21)24-18-7-9-20(10-8-18)29-19-5-3-2-4-6-19/h2-12H,13-16H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 389.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112888936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).