5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one

C21H22N4OS — CID 70769346

IUPAC5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCc1ccccc1N1CC(C)N(Cc2cnc(-c3cccs3)nc2)CC1=O
InChIInChI=1S/C21H22N4OS/c1-15-6-3-4-7-18(15)25-12-16(2)24(14-20(25)26)13-17-10-22-21(23-11-17)19-8-5-9-27-19/h3-11,16H,12-14H2,1-2H3
InChIKeyDOPZWWUJIXJWHD-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.75
Rot. Bonds4

About 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one

5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one (PubChem CID 70769346) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one
PubChem CID70769346
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCc1ccccc1N1CC(C)N(Cc2cnc(-c3cccs3)nc2)CC1=O
InChIInChI=1S/C21H22N4OS/c1-15-6-3-4-7-18(15)25-12-16(2)24(14-20(25)26)13-17-10-22-21(23-11-17)19-8-5-9-27-19/h3-11,16H,12-14H2,1-2H3
InChIKeyDOPZWWUJIXJWHD-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 96573671
1-methyl-3-[[(2R)-2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]quinolin-2-one
CID 96576866
4-[5-methyl-2-oxo-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 70782978
3-methyl-5-[(2S)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 99930139
5-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 99936698
5-[[2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-2-thiophen-2-ylpyrimidine
CID 70728855
2-(methoxymethyl)-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]pyrimidine
CID 56704337
4-(3,5-difluorobenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 70759120
(5R)-4-(3,5-difluorobenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 96578225
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070185
N,N-dimethyl-1-[4-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]phenyl]methanamine
CID 77080810

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The IUPAC name of 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one (CID 70769346) is 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one is Cc1ccccc1N1CC(C)N(Cc2cnc(-c3cccs3)nc2)CC1=O.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The InChIKey is DOPZWWUJIXJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-15-6-3-4-7-18(15)25-12-16(2)24(14-20(25)26)13-17-10-22-21(23-11-17)19-8-5-9-27-19/h3-11,16H,12-14H2,1-2H3.
What are the key properties of 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one?
5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one has a molecular weight of 378.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 70769346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).