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

C24H26FN5O2 — CID 122346354

IUPAC2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-17-7-9-19(10-8-17)27-22-15-18(2)26-24(28-22)30-13-11-29(12-14-30)23(31)16-32-21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyCITQMWIYCXNLON-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.70
Rot. Bonds6

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

2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 122346354) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID122346354
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-17-7-9-19(10-8-17)27-22-15-18(2)26-24(28-22)30-13-11-29(12-14-30)23(31)16-32-21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyCITQMWIYCXNLON-UHFFFAOYSA-N
XLogP3.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031951
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 27505671
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122346416
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 41129335
2-[2-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122346449
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923552

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 122346354) is 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is CITQMWIYCXNLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-17-7-9-19(10-8-17)27-22-15-18(2)26-24(28-22)30-13-11-29(12-14-30)23(31)16-32-21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 435.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122346354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).