4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C21H26N2O3S — CID 135955700

IUPAC4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,23,25)
InChIKeyFBTMUHHSXVOLES-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.18
Rot. Bonds7

About 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135955700) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135955700
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,23,25)
InChIKeyFBTMUHHSXVOLES-UHFFFAOYSA-N
XLogP4.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[cyclohexylmethyl(methyl)amino]-1-(4-methoxyphenyl)ethanone
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1-(4-cyclohexylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135955700) is 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(CC3CCCCC3)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is FBTMUHHSXVOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 386.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).