2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C24H26ClN5O2 — CID 17013111

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)c(C)c4)CC3)ncn2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-17-3-5-19(6-4-17)28-22-14-23(27-16-26-22)29-9-11-30(12-10-29)24(31)15-32-20-7-8-21(25)18(2)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyPEHACFRKNRPTFM-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 17013111) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID17013111
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)c(C)c4)CC3)ncn2)cc1
InChIInChI=1S/C24H26ClN5O2/c1-17-3-5-19(6-4-17)28-22-14-23(27-16-26-22)29-9-11-30(12-10-29)24(31)15-32-20-7-8-21(25)18(2)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyPEHACFRKNRPTFM-UHFFFAOYSA-N
XLogP4.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349361
1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122349377
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122350326
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 17013111) is 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)c(C)c4)CC3)ncn2)cc1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PEHACFRKNRPTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-17-3-5-19(6-4-17)28-22-14-23(27-16-26-22)29-9-11-30(12-10-29)24(31)15-32-20-7-8-21(25)18(2)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 451.96 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 17013111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).