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

C23H28N4O2S — CID 139479559

IUPAC4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)c(C)c(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-15-20(12-16-6-4-3-5-7-16)24-23(25-22(15)28)30-14-18-13-21(27-26-18)17-8-10-19(29-2)11-9-17/h8-11,13,16H,3-7,12,14H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyZXHDXGLWPGQKRV-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.89
Rot. Bonds7

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

4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 139479559) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID139479559
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(CSc3nc(CC4CCCCC4)c(C)c(=O)[nH]3)[nH]n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-15-20(12-16-6-4-3-5-7-16)24-23(25-22(15)28)30-14-18-13-21(27-26-18)17-8-10-19(29-2)11-9-17/h8-11,13,16H,3-7,12,14H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyZXHDXGLWPGQKRV-UHFFFAOYSA-N
XLogP4.89
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.89
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-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 139479559) is 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(-c2cc(CSc3nc(CC4CCCCC4)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-methyl-1H-pyrimidin-6-one?
The InChIKey is ZXHDXGLWPGQKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15-20(12-16-6-4-3-5-7-16)24-23(25-22(15)28)30-14-18-13-21(27-26-18)17-8-10-19(29-2)11-9-17/h8-11,13,16H,3-7,12,14H2,1-2H3,(H,26,27)(H,24,25,28).
What are the key properties of 4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 424.57 g/mol, XLogP of 4.89, 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]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).