2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one

C21H20F2N2OS — CID 7482402

IUPAC2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Cc2c(C)nc(SCc3cc(F)ccc3F)n(C)c2=O)c1
InChIInChI=1S/C21H20F2N2OS/c1-13-5-4-6-15(9-13)10-18-14(2)24-21(25(3)20(18)26)27-12-16-11-17(22)7-8-19(16)23/h4-9,11H,10,12H2,1-3H3
InChIKeyCPLKQPFXJUBLEP-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.56
Rot. Bonds5

About 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one

2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 7482402) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
PubChem CID7482402
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Cc2c(C)nc(SCc3cc(F)ccc3F)n(C)c2=O)c1
InChIInChI=1S/C21H20F2N2OS/c1-13-5-4-6-15(9-13)10-18-14(2)24-21(25(3)20(18)26)27-12-16-11-17(22)7-8-19(16)23/h4-9,11H,10,12H2,1-3H3
InChIKeyCPLKQPFXJUBLEP-UHFFFAOYSA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one with MolForge

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Related Compounds

5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 5095839
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 3626605
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
ethyl (2R)-2-[5-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoate
CID 7231480
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one (CID 7482402) is 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one is Cc1cccc(Cc2c(C)nc(SCc3cc(F)ccc3F)n(C)c2=O)c1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is CPLKQPFXJUBLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-13-5-4-6-15(9-13)10-18-14(2)24-21(25(3)20(18)26)27-12-16-11-17(22)7-8-19(16)23/h4-9,11H,10,12H2,1-3H3.
What are the key properties of 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one?
2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 386.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 7482402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).