1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone

C24H25FN4OS — CID 50840461

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C24H25FN4OS/c1-17-7-9-19(10-8-17)24-26-18(2)15-22(27-24)31-16-23(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyWNFVHLYKKVOGCU-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.34
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone (PubChem CID 50840461) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone
PubChem CID50840461
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C24H25FN4OS/c1-17-7-9-19(10-8-17)24-26-18(2)15-22(27-24)31-16-23(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyWNFVHLYKKVOGCU-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42662765
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]ethanone
CID 25238267
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3412680
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 652132
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167717
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone (CID 50840461) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone is Cc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone?
The InChIKey is WNFVHLYKKVOGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-17-7-9-19(10-8-17)24-26-18(2)15-22(27-24)31-16-23(30)29-13-11-28(12-14-29)21-6-4-3-5-20(21)25/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone has a molecular weight of 436.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 50840461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).