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

C24H21ClN4O3S — CID 139479150

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H21ClN4O3S/c1-2-16-17(10-14-8-9-19-20(11-14)32-13-31-19)26-24(27-23(16)30)33-12-18-21(25)22(29-28-18)15-6-4-3-5-7-15/h3-9,11H,2,10,12-13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyARCPSRHAFWIFSQ-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.99
Rot. Bonds7

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

4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479150) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
PubChem CID139479150
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O
InChIInChI=1S/C24H21ClN4O3S/c1-2-16-17(10-14-8-9-19-20(11-14)32-13-31-19)26-24(27-23(16)30)33-12-18-21(25)22(29-28-18)15-6-4-3-5-7-15/h3-9,11H,2,10,12-13H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyARCPSRHAFWIFSQ-UHFFFAOYSA-N
XLogP4.99
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-2-[[4-chloro-3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479534
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 164517125
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479766
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563
4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479206
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (CID 139479150) is 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(Cc2ccc3c(c2)OCO3)nc(SCc2[nH]nc(-c3ccccc3)c2Cl)[nH]c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is ARCPSRHAFWIFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-2-16-17(10-14-8-9-19-20(11-14)32-13-31-19)26-24(27-23(16)30)33-12-18-21(25)22(29-28-18)15-6-4-3-5-7-15/h3-9,11H,2,10,12-13H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one?
4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 480.98 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).