6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

C21H24N4O2S — CID 58656375

IUPAC6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3ccccn3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H24N4O2S/c1-3-16-12-17(8-7-15(16)2)23-19-13-20(26)25(21(27)24-19)10-11-28-14-18-6-4-5-9-22-18/h4-9,12-13,23H,3,10-11,14H2,1-2H3,(H,24,27)
InChIKeyQLVIXNHBFKOITQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.48
Rot. Bonds8

About 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 58656375) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID58656375
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3ccccn3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H24N4O2S/c1-3-16-12-17(8-7-15(16)2)23-19-13-20(26)25(21(27)24-19)10-11-28-14-18-6-4-5-9-22-18/h4-9,12-13,23H,3,10-11,14H2,1-2H3,(H,24,27)
InChIKeyQLVIXNHBFKOITQ-UHFFFAOYSA-N
XLogP3.48
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
CID 58656369
methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate
CID 58656377
6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
CID 58656372
6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
CID 23499055
3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 58656405
methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 58656406
6-(3,4-dimethylanilino)-3-ethyl-1H-pyrimidine-2,4-dione
CID 7080834
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
CID 142197016
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046
ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10416922

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (CID 58656375) is 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCSCc3ccccn3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QLVIXNHBFKOITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-16-12-17(8-7-15(16)2)23-19-13-20(26)25(21(27)24-19)10-11-28-14-18-6-4-5-9-22-18/h4-9,12-13,23H,3,10-11,14H2,1-2H3,(H,24,27).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 396.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).