2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C16H20N2OS2 — CID 135417316

IUPAC2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(CSc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS2/c1-4-11(2)21-16-17-14(12(3)15(19)18-16)10-20-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKeyXUHSUNVDMGDYFO-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.26
Rot. Bonds6

About 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135417316) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135417316
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(CSc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS2/c1-4-11(2)21-16-17-14(12(3)15(19)18-16)10-20-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKeyXUHSUNVDMGDYFO-UHFFFAOYSA-N
XLogP4.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135417316) is 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(CSc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XUHSUNVDMGDYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-4-11(2)21-16-17-14(12(3)15(19)18-16)10-20-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 320.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).