[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

C23H24N4O4S — CID 3903828

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCc1ccc(CNC(=O)CS/C(=N\c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-15-9-11-16(12-10-15)13-24-18(28)14-32-20(25-17-7-5-4-6-8-17)19-21(29)26(2)23(31)27(3)22(19)30/h4-12,29H,13-14H2,1-3H3,(H,24,28)/b25-20-
InChIKeyMFFLAORIYHQYQQ-QQTULTPQSA-N
MW452.54 g/mol
LogP2.23
Rot. Bonds6

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 3903828) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID3903828
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCc1ccc(CNC(=O)CS/C(=N\c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H24N4O4S/c1-15-9-11-16(12-10-15)13-24-18(28)14-32-20(25-17-7-5-4-6-8-17)19-21(29)26(2)23(31)27(3)22(19)30/h4-12,29H,13-14H2,1-3H3,(H,24,28)/b25-20-
InChIKeyMFFLAORIYHQYQQ-QQTULTPQSA-N
XLogP2.23
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373681
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3922664
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3280532
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093751
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093898
[2-(4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168142
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3926746
[2-(3-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4287825
[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4259457
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4007302
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 3903828) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cc1ccc(CNC(=O)CS/C(=N\c2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is MFFLAORIYHQYQQ-QQTULTPQSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15-9-11-16(12-10-15)13-24-18(28)14-32-20(25-17-7-5-4-6-8-17)19-21(29)26(2)23(31)27(3)22(19)30/h4-12,29H,13-14H2,1-3H3,(H,24,28)/b25-20-.
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 452.54 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 3903828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).