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

C25H32N4O2S — CID 139479184

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)c(C(C)C)c(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C25H32N4O2S/c1-16(2)23-22(13-17-7-5-4-6-8-17)26-25(27-24(23)30)32-15-19-14-21(29-28-19)18-9-11-20(31-3)12-10-18/h9-12,14,16-17H,4-8,13,15H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyGUEDTQHVUZJJMS-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.71
Rot. Bonds8

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

4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 139479184) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID139479184
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)c(C(C)C)c(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C25H32N4O2S/c1-16(2)23-22(13-17-7-5-4-6-8-17)26-25(27-24(23)30)32-15-19-14-21(29-28-19)18-9-11-20(31-3)12-10-18/h9-12,14,16-17H,4-8,13,15H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyGUEDTQHVUZJJMS-UHFFFAOYSA-N
XLogP5.71
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one (CID 139479184) is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(-c2cc(CSc3nc(CC4CCCCC4)c(C(C)C)c(=O)[nH]3)[nH]n2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is GUEDTQHVUZJJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-16(2)23-22(13-17-7-5-4-6-8-17)26-25(27-24(23)30)32-15-19-14-21(29-28-19)18-9-11-20(31-3)12-10-18/h9-12,14,16-17H,4-8,13,15H2,1-3H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 452.62 g/mol, XLogP of 5.71, 8 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]-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).