4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one

C15H18N2O2S — CID 136794907

IUPAC4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CSCc2ccc(CO)cc2)n1
InChIInChI=1S/C15H18N2O2S/c1-2-13-7-15(19)17-14(16-13)10-20-9-12-5-3-11(8-18)4-6-12/h3-7,18H,2,8-10H2,1H3,(H,16,17,19)
InChIKeyVFBNWSINQAKZGL-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.26
Rot. Bonds6

About 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one

4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 136794907) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID136794907
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(CSCc2ccc(CO)cc2)n1
InChIInChI=1S/C15H18N2O2S/c1-2-13-7-15(19)17-14(16-13)10-20-9-12-5-3-11(8-18)4-6-12/h3-7,18H,2,8-10H2,1H3,(H,16,17,19)
InChIKeyVFBNWSINQAKZGL-UHFFFAOYSA-N
XLogP2.26
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one (CID 136794907) is 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(CSCc2ccc(CO)cc2)n1.
What is the InChIKey of 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is VFBNWSINQAKZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-13-7-15(19)17-14(16-13)10-20-9-12-5-3-11(8-18)4-6-12/h3-7,18H,2,8-10H2,1H3,(H,16,17,19).
What are the key properties of 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one?
4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136794907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).