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

C21H21FN2OS — CID 7265339

IUPAC5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
SMILESCc1cccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)c1
InChIInChI=1S/C21H21FN2OS/c1-14-5-4-6-17(11-14)13-26-21-23-15(2)19(20(25)24(21)3)12-16-7-9-18(22)10-8-16/h4-11H,12-13H2,1-3H3
InChIKeyVNRCNPASOKXMCE-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.42
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one (PubChem CID 7265339) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
PubChem CID7265339
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
SMILESCc1cccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)c1
InChIInChI=1S/C21H21FN2OS/c1-14-5-4-6-17(11-14)13-26-21-23-15(2)19(20(25)24(21)3)12-16-7-9-18(22)10-8-16/h4-11H,12-13H2,1-3H3
InChIKeyVNRCNPASOKXMCE-UHFFFAOYSA-N
XLogP4.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 7482402
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 5095839
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
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
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
3-methyl-2-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 47096214
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one (CID 7265339) is 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one is Cc1cccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one?
The InChIKey is VNRCNPASOKXMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-14-5-4-6-17(11-14)13-26-21-23-15(2)19(20(25)24(21)3)12-16-7-9-18(22)10-8-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one?
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one has a molecular weight of 368.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 7265339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).