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

C23H27FN6O2 — CID 22254668

IUPACN-[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
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN(C)C)n3)[nH]2)OC1
InChIInChI=1S/C23H27FN6O2/c1-15-13-31-22(32-14-15)21-28-19(16-5-7-17(24)8-6-16)20(29-21)18-9-11-26-23(27-18)25-10-4-12-30(2)3/h5-9,11,22H,1,4,10,12-14H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyVKWVUQALWJSFNN-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.64
Rot. Bonds8

About 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

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 (PubChem CID 22254668) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID22254668
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC NameN-[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
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN(C)C)n3)[nH]2)OC1
InChIInChI=1S/C23H27FN6O2/c1-15-13-31-22(32-14-15)21-28-19(16-5-7-17(24)8-6-16)20(29-21)18-9-11-26-23(27-18)25-10-4-12-30(2)3/h5-9,11,22H,1,4,10,12-14H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyVKWVUQALWJSFNN-UHFFFAOYSA-N
XLogP3.64
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN(C)C)n3)[nH]2)OC1.
What is the InChIKey of 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?
The InChIKey is VKWVUQALWJSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-15-13-31-22(32-14-15)21-28-19(16-5-7-17(24)8-6-16)20(29-21)18-9-11-26-23(27-18)25-10-4-12-30(2)3/h5-9,11,22H,1,4,10,12-14H2,2-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 438.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22254668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).