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

C24H26FN5O — CID 121090324

IUPAC2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O/c1-17-3-9-21(10-4-17)27-24-26-18(2)15-22(28-24)29-11-13-30(14-12-29)23(31)16-19-5-7-20(25)8-6-19/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyQEPMSYNTOLFVHN-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.87
Rot. Bonds5

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

2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 121090324) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID121090324
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O/c1-17-3-9-21(10-4-17)27-24-26-18(2)15-22(28-24)29-11-13-30(14-12-29)23(31)16-19-5-7-20(25)8-6-19/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyQEPMSYNTOLFVHN-UHFFFAOYSA-N
XLogP3.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395
2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348491
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 121090324) is 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is QEPMSYNTOLFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-17-3-9-21(10-4-17)27-24-26-18(2)15-22(28-24)29-11-13-30(14-12-29)23(31)16-19-5-7-20(25)8-6-19/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 419.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121090324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).