1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione

C18H22N2O2S — CID 54145108

IUPAC1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
SMILESCC=CCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O2S/c1-5-7-8-20-17(15(6-2)16(21)19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,21,22)
InChIKeyODUVXNPDPPBDPD-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.44
Rot. Bonds5

About 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione

1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione (PubChem CID 54145108) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
PubChem CID54145108
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
SMILESCC=CCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O2S/c1-5-7-8-20-17(15(6-2)16(21)19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,21,22)
InChIKeyODUVXNPDPPBDPD-UHFFFAOYSA-N
XLogP3.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione (CID 54145108) is 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione is CC=CCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O.
What is the InChIKey of 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The InChIKey is ODUVXNPDPPBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-5-7-8-20-17(15(6-2)16(21)19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,21,22).
What are the key properties of 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione has a molecular weight of 330.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 54145108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).