N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

C24H26FN7O2 — CID 54242439

IUPACN-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN4C=NCC4)n3)[nH]2)OC1
InChIInChI=1S/C24H26FN7O2/c1-16-13-33-23(34-14-16)22-30-20(17-3-5-18(25)6-4-17)21(31-22)19-7-9-28-24(29-19)27-8-2-11-32-12-10-26-15-32/h3-7,9,15,23H,1-2,8,10-14H2,(H,30,31)(H,27,28,29)
InChIKeyQQYOTTXUVFLHAM-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.42
Rot. Bonds8

About N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 54242439) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID54242439
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC NameN-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN4C=NCC4)n3)[nH]2)OC1
InChIInChI=1S/C24H26FN7O2/c1-16-13-33-23(34-14-16)22-30-20(17-3-5-18(25)6-4-17)21(31-22)19-7-9-28-24(29-19)27-8-2-11-32-12-10-26-15-32/h3-7,9,15,23H,1-2,8,10-14H2,(H,30,31)(H,27,28,29)
InChIKeyQQYOTTXUVFLHAM-UHFFFAOYSA-N
XLogP3.42
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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-[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-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 22255370
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
2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol
CID 142644906
[2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 22254708
[2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 22255090
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
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
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 22255598
3-[[4-[4-(4-fluorophenyl)-2-[5-methyl-5-(piperidine-1-carbonyl)-1,3-dioxan-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
CID 22255427

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 54242439) is N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is C=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCN4C=NCC4)n3)[nH]2)OC1.
What is the InChIKey of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is QQYOTTXUVFLHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-16-13-33-23(34-14-16)22-30-20(17-3-5-18(25)6-4-17)21(31-22)19-7-9-28-24(29-19)27-8-2-11-32-12-10-26-15-32/h3-7,9,15,23H,1-2,8,10-14H2,(H,30,31)(H,27,28,29).
What are the key properties of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine?
N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 463.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 54242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).