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

C22H26N4O2S — CID 139479600

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C22H26N4O2S/c1-14-19(11-15-5-3-2-4-6-15)23-22(24-21(14)28)29-13-17-12-20(26-25-17)16-7-9-18(27)10-8-16/h7-10,12,15,27H,2-6,11,13H2,1H3,(H,25,26)(H,23,24,28)
InChIKeyDFNKLWNEDUEBEU-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.59
Rot. Bonds6

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

4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 139479600) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID139479600
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C22H26N4O2S/c1-14-19(11-15-5-3-2-4-6-15)23-22(24-21(14)28)29-13-17-12-20(26-25-17)16-7-9-18(27)10-8-16/h7-10,12,15,27H,2-6,11,13H2,1H3,(H,25,26)(H,23,24,28)
InChIKeyDFNKLWNEDUEBEU-UHFFFAOYSA-N
XLogP4.59
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 139479600) is 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DFNKLWNEDUEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-19(11-15-5-3-2-4-6-15)23-22(24-21(14)28)29-13-17-12-20(26-25-17)16-7-9-18(27)10-8-16/h7-10,12,15,27H,2-6,11,13H2,1H3,(H,25,26)(H,23,24,28).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 410.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).