1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

C18H20N2O2S — CID 25159645

IUPAC1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCc1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O2S/c1-2-15-16(21)19-18(22)20(12-13-8-6-7-9-13)17(15)23-14-10-4-3-5-11-14/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21,22)
InChIKeyQBMFWFGDNCWVHD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.22
Rot. Bonds5

About 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 25159645) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID25159645
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCc1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O2S/c1-2-15-16(21)19-18(22)20(12-13-8-6-7-9-13)17(15)23-14-10-4-3-5-11-14/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21,22)
InChIKeyQBMFWFGDNCWVHD-UHFFFAOYSA-N
XLogP3.22
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.22
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-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (CID 25159645) is 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is CCc1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is QBMFWFGDNCWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-15-16(21)19-18(22)20(12-13-8-6-7-9-13)17(15)23-14-10-4-3-5-11-14/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,19,21,22).
What are the key properties of 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 328.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 25159645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).