3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide

C17H17FN6OS — CID 55647157

IUPAC3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCNc2ncccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN6OS/c1-26-17-23-11-14(24(17)13-5-3-12(18)4-6-13)15(25)19-9-10-22-16-20-7-2-8-21-16/h2-8,11H,9-10H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyNWSFXDNQXKIWNU-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.37
Rot. Bonds7

About 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide

3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide (PubChem CID 55647157) has the molecular formula C17H17FN6OS and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
PubChem CID55647157
Molecular FormulaC17H17FN6OS
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCNc2ncccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN6OS/c1-26-17-23-11-14(24(17)13-5-3-12(18)4-6-13)15(25)19-9-10-22-16-20-7-2-8-21-16/h2-8,11H,9-10H2,1H3,(H,19,25)(H,20,21,22)
InChIKeyNWSFXDNQXKIWNU-UHFFFAOYSA-N
XLogP2.37
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55693544
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 24643882
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
3-(4-fluorophenyl)-N-methyl-2-methylsulfanyl-N-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 55957769
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 18124114

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide (CID 55647157) is 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide is CSc1ncc(C(=O)NCCNc2ncccn2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide?
The InChIKey is NWSFXDNQXKIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6OS/c1-26-17-23-11-14(24(17)13-5-3-12(18)4-6-13)15(25)19-9-10-22-16-20-7-2-8-21-16/h2-8,11H,9-10H2,1H3,(H,19,25)(H,20,21,22).
What are the key properties of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide?
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 55647157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).