methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate

C22H25N3O5S — CID 58656377

IUPACmethyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3ccc(C(=O)OC)o3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H25N3O5S/c1-4-15-11-16(6-5-14(15)2)23-19-12-20(26)25(22(28)24-19)9-10-31-13-17-7-8-18(30-17)21(27)29-3/h5-8,11-12,23H,4,9-10,13H2,1-3H3,(H,24,28)
InChIKeyJIFWAGOTTHUVDO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.46
Rot. Bonds9

About methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate

methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate (PubChem CID 58656377) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate
PubChem CID58656377
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namemethyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3ccc(C(=O)OC)o3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C22H25N3O5S/c1-4-15-11-16(6-5-14(15)2)23-19-12-20(26)25(22(28)24-19)9-10-31-13-17-7-8-18(30-17)21(27)29-3/h5-8,11-12,23H,4,9-10,13H2,1-3H3,(H,24,28)
InChIKeyJIFWAGOTTHUVDO-UHFFFAOYSA-N
XLogP3.46
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
CID 58656369
6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
CID 58656375
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-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
CID 58656372
6-(4-ethyl-3-methylanilino)-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1H-pyrimidine-2,4-dione
CID 142276470
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
6-(3,4-dimethylanilino)-3-ethyl-1H-pyrimidine-2,4-dione
CID 7080834
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione
CID 160531978
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate (CID 58656377) is methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate is CCc1cc(Nc2cc(=O)n(CCSCc3ccc(C(=O)OC)o3)c(=O)[nH]2)ccc1C.
What is the InChIKey of methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate?
The InChIKey is JIFWAGOTTHUVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-15-11-16(6-5-14(15)2)23-19-12-20(26)25(22(28)24-19)9-10-31-13-17-7-8-18(30-17)21(27)29-3/h5-8,11-12,23H,4,9-10,13H2,1-3H3,(H,24,28).
What are the key properties of methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate?
methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 58656377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).