N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C22H27FN6O2 — CID 22255370

IUPACN-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2[nH]c(C3OCCCO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O2/c1-29(2)12-3-10-24-22-25-11-9-17(26-22)19-18(15-5-7-16(23)8-6-15)27-20(28-19)21-30-13-4-14-31-21/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyLBUAPKLVZKUKSX-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.47
Rot. Bonds8

About N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 22255370) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID22255370
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC NameN-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nccc(-c2[nH]c(C3OCCCO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O2/c1-29(2)12-3-10-24-22-25-11-9-17(26-22)19-18(15-5-7-16(23)8-6-15)27-20(28-19)21-30-13-4-14-31-21/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyLBUAPKLVZKUKSX-UHFFFAOYSA-N
XLogP3.47
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.47
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-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 22254668
N-[2-(dimethylamino)ethyl]-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54031038
2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
CID 174568944
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
N-cyclopropyl-2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54077385
N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54270468
N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
CID 22254694
4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 22254756
2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 22255545
2-[4-(4-fluorophenyl)-5-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-hydroxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 54535755
3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
CID 22255445
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 22255598

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 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) is N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nccc(-c2[nH]c(C3OCCCO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LBUAPKLVZKUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-29(2)12-3-10-24-22-25-11-9-17(26-22)19-18(15-5-7-16(23)8-6-15)27-20(28-19)21-30-13-4-14-31-21/h5-9,11,21H,3-4,10,12-14H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 426.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 22255370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).