4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C25H26N4O2S — CID 146708900

IUPAC4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(C)cccc2C)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-20-23(13-21-15(2)6-5-7-16(21)3)26-25(27-24(20)31)32-14-18-12-22(29-28-18)17-8-10-19(30)11-9-17/h5-12,30H,4,13-14H2,1-3H3,(H,28,29)(H,26,27,31)
InChIKeyRAGDBMGRRNRNEO-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.93
Rot. Bonds7

About 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 146708900) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID146708900
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(C)cccc2C)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C25H26N4O2S/c1-4-20-23(13-21-15(2)6-5-7-16(21)3)26-25(27-24(20)31)32-14-18-12-22(29-28-18)17-8-10-19(30)11-9-17/h5-12,30H,4,13-14H2,1-3H3,(H,28,29)(H,26,27,31)
InChIKeyRAGDBMGRRNRNEO-UHFFFAOYSA-N
XLogP4.93
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479766
4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479206
4-(cyclohexylmethyl)-5-ethyl-2-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479773
2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479152
4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479534
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
5-ethyl-2-(methylsulfanylmethylsulfanyl)-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 135513950
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479150
4-[5-[2-(methylamino)ethyl]-1H-pyrazol-3-yl]phenol
CID 136758046

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 146708900) is 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2c(C)cccc2C)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RAGDBMGRRNRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-20-23(13-21-15(2)6-5-7-16(21)3)26-25(27-24(20)31)32-14-18-12-22(29-28-18)17-8-10-19(30)11-9-17/h5-12,30H,4,13-14H2,1-3H3,(H,28,29)(H,26,27,31).
What are the key properties of 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 446.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146708900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).