4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one

C18H25N3OS — CID 135511199

IUPAC4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN(C)C)c(=O)[nH]1
InChIInChI=1S/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22)
InChIKeyAESYRFLIKXKWEZ-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.31
Rot. Bonds7

About 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 135511199) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one
PubChem CID135511199
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN(C)C)c(=O)[nH]1
InChIInChI=1S/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22)
InChIKeyAESYRFLIKXKWEZ-UHFFFAOYSA-N
XLogP3.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one (CID 135511199) is 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2)c(CN(C)C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is AESYRFLIKXKWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 331.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135511199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).