5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C15H18N2OS — CID 135449277

IUPAC5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C15H18N2OS/c1-10(2)19-15-16-11(3)13(14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)
InChIKeyRWAQBTVROFKCIX-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.17
Rot. Bonds4

About 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one

5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135449277) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135449277
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C15H18N2OS/c1-10(2)19-15-16-11(3)13(14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)
InChIKeyRWAQBTVROFKCIX-UHFFFAOYSA-N
XLogP3.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135449277) is 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1nc(SC(C)C)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RWAQBTVROFKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10(2)19-15-16-11(3)13(14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18).
What are the key properties of 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 274.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).