[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H30N4O5S — CID 3559246

IUPAC[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCN(CCC)C(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H30N4O5S/c1-6-12-26(13-7-2)17(27)14-32-19(23-15-8-10-16(31-5)11-9-15)18-20(28)24(3)22(30)25(4)21(18)29/h8-11,28H,6-7,12-14H2,1-5H3/b23-19-
InChIKeyGKGYSMNLLHZSPC-NMWGTECJSA-N
MW462.57 g/mol
LogP2.26
Rot. Bonds9

About [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3559246) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3559246
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCN(CCC)C(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H30N4O5S/c1-6-12-26(13-7-2)17(27)14-32-19(23-15-8-10-16(31-5)11-9-15)18-20(28)24(3)22(30)25(4)21(18)29/h8-11,28H,6-7,12-14H2,1-5H3/b23-19-
InChIKeyGKGYSMNLLHZSPC-NMWGTECJSA-N
XLogP2.26
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-Methoxyphenyl)amino]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2288258
(5Z)-3-butyl-5-{1-[(4-ethoxyphenyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3717926
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
(5Z)-1-butyl-5-[1-(4-ethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 662692
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
1,3-dicyclohexyl-5-{[(4-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379444
Cambridge id 5357474
CID 135420398
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
CID 134923630
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
[2-(2-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4313664

Frequently Asked Questions

What is the IUPAC name of [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3559246) is [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCCN(CCC)C(=O)CS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GKGYSMNLLHZSPC-NMWGTECJSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-6-12-26(13-7-2)17(27)14-32-19(23-15-8-10-16(31-5)11-9-15)18-20(28)24(3)22(30)25(4)21(18)29/h8-11,28H,6-7,12-14H2,1-5H3/b23-19-.
What are the key properties of [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 462.57 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3559246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).