4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C17H28N2OS — CID 135955973

IUPAC4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C17H28N2OS/c1-11(2)15-14(10-13-8-6-5-7-9-13)18-17(19-16(15)20)21-12(3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyHDBXOXCSJOWACL-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.52
Rot. Bonds5

About 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135955973) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135955973
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C17H28N2OS/c1-11(2)15-14(10-13-8-6-5-7-9-13)18-17(19-16(15)20)21-12(3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyHDBXOXCSJOWACL-UHFFFAOYSA-N
XLogP4.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135955973) is 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc(CC2CCCCC2)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HDBXOXCSJOWACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-11(2)15-14(10-13-8-6-5-7-9-13)18-17(19-16(15)20)21-12(3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 308.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-propan-2-yl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).