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

C24H30N4O2S — CID 139479767

IUPAC4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(OC)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H30N4O2S/c1-3-20-22(13-16-7-5-4-6-8-16)25-24(26-23(20)29)31-15-18-14-21(28-27-18)17-9-11-19(30-2)12-10-17/h9-12,14,16H,3-8,13,15H2,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyYPVQEIOXCWJRLV-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.15
Rot. Bonds8

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

4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479767) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID139479767
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(OC)cc3)n[nH]2)[nH]c1=O
InChIInChI=1S/C24H30N4O2S/c1-3-20-22(13-16-7-5-4-6-8-16)25-24(26-23(20)29)31-15-18-14-21(28-27-18)17-9-11-19(30-2)12-10-17/h9-12,14,16H,3-8,13,15H2,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyYPVQEIOXCWJRLV-UHFFFAOYSA-N
XLogP5.15
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479767) is 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2cc(-c3ccc(OC)cc3)n[nH]2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YPVQEIOXCWJRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-20-22(13-16-7-5-4-6-8-16)25-24(26-23(20)29)31-15-18-14-21(28-27-18)17-9-11-19(30-2)12-10-17/h9-12,14,16H,3-8,13,15H2,1-2H3,(H,27,28)(H,25,26,29).
What are the key properties of 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 438.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-ethyl-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).