4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C22H26N4O2S — CID 139479187

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)cc(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-19-9-7-16(8-10-19)20-12-18(25-26-20)14-29-22-23-17(13-21(27)24-22)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyAHTPGXGYWQYXGD-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.58
Rot. Bonds7

About 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479187) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479187
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)cc(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-19-9-7-16(8-10-19)20-12-18(25-26-20)14-29-22-23-17(13-21(27)24-22)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,25,26)(H,23,24,27)
InChIKeyAHTPGXGYWQYXGD-UHFFFAOYSA-N
XLogP4.58
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-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-(cyclohexylmethyl)-5-ethyl-2-[[5-(4-hydroxyphenyl)-1H-pyrazol-3-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479172
2-[[4-chloro-5-(3-fluoro-4-methoxy-phenyl)-1H-pyrazol-3-yl]methylsulfanyl]-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 155924802
4-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 139479559
4-(cyclohexylmethyl)-5-ethyl-2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479767
2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
CID 168300860
4-(1,3-benzodioxol-5-yl)-5-ethyl-2-[(5-phenyl-1H-pyrazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 176457069
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[5-(p-tolyl)-1H-pyrazol-3-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 176457191
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[(5-phenyl-1H-pyrazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 176457281
4-(1,3-benzodioxol-5-yl)-5-ethyl-2-[[5-(p-tolyl)-1H-pyrazol-3-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 176457363
4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479199
4-[(2,6-difluorophenyl)methyl]-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 139479589
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 139479764

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479187) is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(-c2cc(CSc3nc(CC4CCCCC4)cc(=O)[nH]3)[nH]n2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is AHTPGXGYWQYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-19-9-7-16(8-10-19)20-12-18(25-26-20)14-29-22-23-17(13-21(27)24-22)11-15-5-3-2-4-6-15/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,25,26)(H,23,24,27).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 410.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).