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

C22H28N2O3S — CID 135955977

IUPAC4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H28N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24,26)
InChIKeyTYPLHNYMBXORRL-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.44
Rot. Bonds8

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

4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135955977) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135955977
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H28N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24,26)
InChIKeyTYPLHNYMBXORRL-UHFFFAOYSA-N
XLogP4.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135955977) is 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is TYPLHNYMBXORRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 400.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).