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

C23H28N4O2S — CID 139479172

IUPAC4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H28N4O2S/c1-2-19-21(12-15-6-4-3-5-7-15)24-23(25-22(19)29)30-14-17-13-20(27-26-17)16-8-10-18(28)11-9-16/h8-11,13,15,28H,2-7,12,14H2,1H3,(H,26,27)(H,24,25,29)
InChIKeyLNZSLJOWWOVQBL-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.84
Rot. Bonds7

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

4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479172) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479172
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C23H28N4O2S/c1-2-19-21(12-15-6-4-3-5-7-15)24-23(25-22(19)29)30-14-17-13-20(27-26-17)16-8-10-18(28)11-9-16/h8-11,13,15,28H,2-7,12,14H2,1H3,(H,26,27)(H,24,25,29)
InChIKeyLNZSLJOWWOVQBL-UHFFFAOYSA-N
XLogP4.84
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479172) is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LNZSLJOWWOVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-19-21(12-15-6-4-3-5-7-15)24-23(25-22(19)29)30-14-17-13-20(27-26-17)16-8-10-18(28)11-9-16/h8-11,13,15,28H,2-7,12,14H2,1H3,(H,26,27)(H,24,25,29).
What are the key properties of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 424.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).