5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione

C14H18N2O2S — CID 58994211

IUPAC5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione
SMILESCCCCCn1cc(-c2sccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-7-16-9-11(13(17)15-14(16)18)12-10(2)6-8-19-12/h6,8-9H,3-5,7H2,1-2H3,(H,15,17,18)
InChIKeyWGZDQGVYZLXWHJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.76
Rot. Bonds5

About 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione

5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione (PubChem CID 58994211) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione
PubChem CID58994211
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione
SMILESCCCCCn1cc(-c2sccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-7-16-9-11(13(17)15-14(16)18)12-10(2)6-8-19-12/h6,8-9H,3-5,7H2,1-2H3,(H,15,17,18)
InChIKeyWGZDQGVYZLXWHJ-UHFFFAOYSA-N
XLogP2.76
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione?
The IUPAC name of 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione (CID 58994211) is 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione?
The canonical SMILES for 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione is CCCCCn1cc(-c2sccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione?
The InChIKey is WGZDQGVYZLXWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-4-5-7-16-9-11(13(17)15-14(16)18)12-10(2)6-8-19-12/h6,8-9H,3-5,7H2,1-2H3,(H,15,17,18).
What are the key properties of 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione?
5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione has a molecular weight of 278.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylthiophen-2-yl)-1-pentylpyrimidine-2,4-dione is sourced from PubChem (CID 58994211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).