2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C21H20FN7O3 — CID 174568921

IUPAC2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCN(C#N)c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O3/c1-21(19(24)30)9-31-18(32-10-21)17-27-15(12-3-5-13(22)6-4-12)16(28-17)14-7-8-25-20(26-14)29(2)11-23/h3-8,18H,9-10H2,1-2H3,(H2,24,30)(H,27,28)
InChIKeyFAQLDKWEDQITJY-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.13
Rot. Bonds5

About 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 174568921) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID174568921
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCN(C#N)c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O3/c1-21(19(24)30)9-31-18(32-10-21)17-27-15(12-3-5-13(22)6-4-12)16(28-17)14-7-8-25-20(26-14)29(2)11-23/h3-8,18H,9-10H2,1-2H3,(H2,24,30)(H,27,28)
InChIKeyFAQLDKWEDQITJY-UHFFFAOYSA-N
XLogP2.13
TPSA143.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenyl)-5-[2-[morpholin-4-yl(propyl)amino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 57120160
prop-2-enyl 2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 174568961
2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
CID 54504868
N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
CID 22254828
2-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-N-cyclopropyl-5-methyl-1,3-dioxane-5-carboxamide
CID 54299012
N-cyclohexyl-2-[5-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 174554264
N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54059720
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
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 57038732
2-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(morpholine-4-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetonitrile
CID 22255311
N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54262788
N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54393279

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of 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) is 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CN(C#N)c1nccc(-c2[nH]c(C3OCC(C)(C(N)=O)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is FAQLDKWEDQITJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-21(19(24)30)9-31-18(32-10-21)17-27-15(12-3-5-13(22)6-4-12)16(28-17)14-7-8-25-20(26-14)29(2)11-23/h3-8,18H,9-10H2,1-2H3,(H2,24,30)(H,27,28).
What are the key properties of 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[cyano(methyl)amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 174568921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).