4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one

C19H30N2OS — CID 135955980

IUPAC4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C19H30N2OS/c1-2-16-17(13-14-9-5-3-6-10-14)20-19(21-18(16)22)23-15-11-7-4-8-12-15/h14-15H,2-13H2,1H3,(H,20,21,22)
InChIKeyTYWVGXYJVHFNCY-UHFFFAOYSA-N
MW334.53 g/mol
LogP4.88
Rot. Bonds5

About 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one (PubChem CID 135955980) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
PubChem CID135955980
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C19H30N2OS/c1-2-16-17(13-14-9-5-3-6-10-14)20-19(21-18(16)22)23-15-11-7-4-8-12-15/h14-15H,2-13H2,1H3,(H,20,21,22)
InChIKeyTYWVGXYJVHFNCY-UHFFFAOYSA-N
XLogP4.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one (CID 135955980) is 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is TYWVGXYJVHFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-2-16-17(13-14-9-5-3-6-10-14)20-19(21-18(16)22)23-15-11-7-4-8-12-15/h14-15H,2-13H2,1H3,(H,20,21,22).
What are the key properties of 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 334.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).