4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

C18H16FN5O3S — CID 87695253

IUPAC4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]c(C3CC(=S(=O)=O)CCO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN5O3S/c19-11-3-1-10(2-4-11)15-16(13-5-7-21-18(20)22-13)24-17(23-15)14-9-12(28(25)26)6-8-27-14/h1-5,7,14H,6,8-9H2,(H,23,24)(H2,20,21,22)
InChIKeyIJZOAABRZRPIQQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.16
Rot. Bonds3

About 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 87695253) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID87695253
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]c(C3CC(=S(=O)=O)CCO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN5O3S/c19-11-3-1-10(2-4-11)15-16(13-5-7-21-18(20)22-13)24-17(23-15)14-9-12(28(25)26)6-8-27-14/h1-5,7,14H,6,8-9H2,(H,23,24)(H2,20,21,22)
InChIKeyIJZOAABRZRPIQQ-UHFFFAOYSA-N
XLogP2.16
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 87695327
2-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-N-cyclopropyl-5-methyl-1,3-dioxane-5-carboxamide
CID 54299012
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968
5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)pyrimidin-2-amine
CID 67983118
2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 174568921
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 22255598
4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]-N-pyridin-3-ylpyrimidin-2-amine
CID 22254862
N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 22254834
4-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]cyclohexan-1-ol
CID 69102308
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
CID 22254934
N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 22255370
2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid
CID 22255580

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 87695253) is 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2[nH]c(C3CC(=S(=O)=O)CCO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is IJZOAABRZRPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c19-11-3-1-10(2-4-11)15-16(13-5-7-21-18(20)22-13)24-17(23-15)14-9-12(28(25)26)6-8-27-14/h1-5,7,14H,6,8-9H2,(H,23,24)(H2,20,21,22).
What are the key properties of 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 401.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 87695253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).