4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

C14H16N2OS — CID 135561871

IUPAC4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C14H16N2OS/c1-10-11(2)15-14(16-13(10)17)18-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyFQVMNFNSBCYWKN-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.72
Rot. Bonds4

About 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561871) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561871
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1nc(SCCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C14H16N2OS/c1-10-11(2)15-14(16-13(10)17)18-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyFQVMNFNSBCYWKN-UHFFFAOYSA-N
XLogP2.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 135561871) is 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is Cc1nc(SCCc2ccccc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is FQVMNFNSBCYWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-11(2)15-14(16-13(10)17)18-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 260.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).