3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile

C23H24N4O2S — CID 58656380

IUPAC3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3cccc(C#N)c3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H24N4O2S/c1-3-19-12-20(8-7-16(19)2)25-21-13-22(28)27(23(29)26-21)9-10-30-15-18-6-4-5-17(11-18)14-24/h4-8,11-13,25H,3,9-10,15H2,1-2H3,(H,26,29)
InChIKeyGQAJNVZWZPYKFQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.96
Rot. Bonds8

About 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile

3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile (PubChem CID 58656380) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile
PubChem CID58656380
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile
SMILESCCc1cc(Nc2cc(=O)n(CCSCc3cccc(C#N)c3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H24N4O2S/c1-3-19-12-20(8-7-16(19)2)25-21-13-22(28)27(23(29)26-21)9-10-30-15-18-6-4-5-17(11-18)14-24/h4-8,11-13,25H,3,9-10,15H2,1-2H3,(H,26,29)
InChIKeyGQAJNVZWZPYKFQ-UHFFFAOYSA-N
XLogP3.96
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.96
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-(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
ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
CID 142209899
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-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione
CID 59073682
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione
CID 142209901
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
6-(2,3-dimethylanilino)-3-propyl-1H-pyrimidine-2,4-dione
CID 90489823
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile?
The IUPAC name of 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile (CID 58656380) is 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile is CCc1cc(Nc2cc(=O)n(CCSCc3cccc(C#N)c3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile?
The InChIKey is GQAJNVZWZPYKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-19-12-20(8-7-16(19)2)25-21-13-22(28)27(23(29)26-21)9-10-30-15-18-6-4-5-17(11-18)14-24/h4-8,11-13,25H,3,9-10,15H2,1-2H3,(H,26,29).
What are the key properties of 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile?
3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile has a molecular weight of 420.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 58656380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).