5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione

C20H18N2O2S — CID 6474741

IUPAC5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCc1c(Sc2ccccc2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18N2O2S/c1-15-18(23)21-20(24)22(14-8-11-16-9-4-2-5-10-16)19(15)25-17-12-6-3-7-13-17/h2-13H,14H2,1H3,(H,21,23,24)/b11-8+
InChIKeyDJYIGLXJQVOCGM-DHZHZOJOSA-N
MW350.44 g/mol
LogP3.71
Rot. Bonds5

About 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione

5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 6474741) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID6474741
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCc1c(Sc2ccccc2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18N2O2S/c1-15-18(23)21-20(24)22(14-8-11-16-9-4-2-5-10-16)19(15)25-17-12-6-3-7-13-17/h2-13H,14H2,1H3,(H,21,23,24)/b11-8+
InChIKeyDJYIGLXJQVOCGM-DHZHZOJOSA-N
XLogP3.71
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione (CID 6474741) is 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione is Cc1c(Sc2ccccc2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is DJYIGLXJQVOCGM-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-15-18(23)21-20(24)22(14-8-11-16-9-4-2-5-10-16)19(15)25-17-12-6-3-7-13-17/h2-13H,14H2,1H3,(H,21,23,24)/b11-8+.
What are the key properties of 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione?
5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 350.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(E)-3-phenylprop-2-enyl]-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 6474741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).