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

C22H21FN4O4S — CID 5243675

IUPAC[2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)NCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H21FN4O4S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-16-10-8-15(23)9-11-16)32-13-17(28)24-12-14-6-4-3-5-7-14/h3-11,29H,12-13H2,1-2H3,(H,24,28)/b25-19-
InChIKeySAXXIPMULZVFQS-PLRJNAJWSA-N
MW456.50 g/mol
LogP2.06
Rot. Bonds6

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

[2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 5243675) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID5243675
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)NCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C22H21FN4O4S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-16-10-8-15(23)9-11-16)32-13-17(28)24-12-14-6-4-3-5-7-14/h3-11,29H,12-13H2,1-2H3,(H,24,28)/b25-19-
InChIKeySAXXIPMULZVFQS-PLRJNAJWSA-N
XLogP2.06
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.06
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

(5E)-5-{[(3-aminophenyl)amino]methylidene}-3-(4-fluorobenzyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 4243406
2-((1-(2-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578754
(5Z)-1-benzyl-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 885490
(Z)-1-benzyl-5-(1-((4-fluorophenyl)amino)ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3678194
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578836
6-(Ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one
CID 145424082
(5E)-5-({[4-(diethylamino)phenyl]amino}methylidene)-3-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1967848
(5E)-5-{[(2-aminophenyl)amino]methylidene}-3-(4-fluorobenzyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 2016109
(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
(5E)-3-benzyl-5-{1-[(3-fluorophenyl)amino]ethylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3270592
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
N-[2-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]propanamide
CID 3285972

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 5243675) is [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)NCc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is SAXXIPMULZVFQS-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-16-10-8-15(23)9-11-16)32-13-17(28)24-12-14-6-4-3-5-7-14/h3-11,29H,12-13H2,1-2H3,(H,24,28)/b25-19-.
What are the key properties of [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 456.50 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 5243675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).