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

C23H23FN4O5S — CID 137094216

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(CNC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-27-21(30)19(22(31)28(2)23(27)32)20(26-16-8-6-15(24)7-9-16)34-13-18(29)25-12-14-4-10-17(33-3)11-5-14/h4-11,30H,12-13H2,1-3H3,(H,25,29)/b26-20-
InChIKeyWREOGDSXXVDYCB-QOMWVZHYSA-N
MW486.53 g/mol
LogP2.07
Rot. Bonds7

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094216) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094216
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(CNC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-27-21(30)19(22(31)28(2)23(27)32)20(26-16-8-6-15(24)7-9-16)34-13-18(29)25-12-14-4-10-17(33-3)11-5-14/h4-11,30H,12-13H2,1-3H3,(H,25,29)/b26-20-
InChIKeyWREOGDSXXVDYCB-QOMWVZHYSA-N
XLogP2.07
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

2-((4-(3,4-difluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(4-methoxybenzyl)acetamide
CID 18579565
1-(2-Fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844585
(5E)-1-(4-fluorobenzyl)-5-{[(2-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2844587
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
(5E)-3-(4-fluorophenyl)-6-hydroxy-5-({[2-(4-methoxyphenyl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 3963858
[2-(2-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4313664
(2Z)-2-[(4-fluorophenyl)imino]-3-(4-methoxybenzyl)-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4376983
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
(2Z)-N-ethyl-2-[(4-fluorophenyl)imino]-3-(4-methoxybenzyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4683435
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
(6R)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 7025950

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094216) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(CNC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is WREOGDSXXVDYCB-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-27-21(30)19(22(31)28(2)23(27)32)20(26-16-8-6-15(24)7-9-16)34-13-18(29)25-12-14-4-10-17(33-3)11-5-14/h4-11,30H,12-13H2,1-3H3,(H,25,29)/b26-20-.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 486.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).