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

C23H19Cl3N4OS — CID 139479152

IUPAC2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H19Cl3N4OS/c1-2-14-18(11-15-16(24)9-6-10-17(15)25)27-23(28-22(14)31)32-12-19-20(26)21(30-29-19)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKYZTUFOCLPAKIZ-UHFFFAOYSA-N
MW505.86 g/mol
LogP6.57
Rot. Bonds7

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

2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479152) has the molecular formula C23H19Cl3N4OS and a molecular weight of 505.86 g/mol. Its IUPAC name is 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479152
Molecular FormulaC23H19Cl3N4OS
Molecular Weight505.86 g/mol
Exact Mass504.03
IUPAC Name2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C23H19Cl3N4OS/c1-2-14-18(11-15-16(24)9-6-10-17(15)25)27-23(28-22(14)31)32-12-19-20(26)21(30-29-19)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKYZTUFOCLPAKIZ-UHFFFAOYSA-N
XLogP6.57
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.86
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479534
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479766
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135561969
4-[(2,6-dimethylphenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 146708900
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
5-ethyl-2-(methylsulfanylmethylsulfanyl)-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
CID 135513950
4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
CID 7250899
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465420
(4-chloro-3-phenyl-1H-pyrazol-5-yl)methanethiol
CID 139479531

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one (CID 139479152) is 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O.
What is the InChIKey of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is KYZTUFOCLPAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4OS/c1-2-14-18(11-15-16(24)9-6-10-17(15)25)27-23(28-22(14)31)32-12-19-20(26)21(30-29-19)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one?
2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 505.86 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).