2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione

C21H22FN3O3S — CID 3632233

IUPAC2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione
SMILESCCCN1C(=O)CC(=O)N=C1SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O3S/c1-4-9-24-20(28)11-19(27)23-21(24)29-12-18(26)17-10-13(2)25(14(17)3)16-7-5-15(22)6-8-16/h5-8,10H,4,9,11-12H2,1-3H3
InChIKeyCTSKBKQXVMFMNI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione

2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione (PubChem CID 3632233) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione
PubChem CID3632233
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione
SMILESCCCN1C(=O)CC(=O)N=C1SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN3O3S/c1-4-9-24-20(28)11-19(27)23-21(24)29-12-18(26)17-10-13(2)25(14(17)3)16-7-5-15(22)6-8-16/h5-8,10H,4,9,11-12H2,1-3H3
InChIKeyCTSKBKQXVMFMNI-UHFFFAOYSA-N
XLogP3.67
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione (CID 3632233) is 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione is CCCN1C(=O)CC(=O)N=C1SCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione?
The InChIKey is CTSKBKQXVMFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-9-24-20(28)11-19(27)23-21(24)29-12-18(26)17-10-13(2)25(14(17)3)16-7-5-15(22)6-8-16/h5-8,10H,4,9,11-12H2,1-3H3.
What are the key properties of 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione?
2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione has a molecular weight of 415.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylpyrimidine-4,6-dione is sourced from PubChem (CID 3632233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).