2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol

C21H21FN4O4 — CID 142644906

IUPAC2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OC(C)CO)n3)[nH]2)OC1
InChIInChI=1S/C21H21FN4O4/c1-12-10-28-20(29-11-12)19-25-17(14-3-5-15(22)6-4-14)18(26-19)16-7-8-23-21(24-16)30-13(2)9-27/h3-8,13,20,27H,1,9-11H2,2H3,(H,25,26)
InChIKeyVLUJYYCBINCEEC-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.03
Rot. Bonds6

About 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol

2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol (PubChem CID 142644906) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol
PubChem CID142644906
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OC(C)CO)n3)[nH]2)OC1
InChIInChI=1S/C21H21FN4O4/c1-12-10-28-20(29-11-12)19-25-17(14-3-5-15(22)6-4-14)18(26-19)16-7-8-23-21(24-16)30-13(2)9-27/h3-8,13,20,27H,1,9-11H2,2H3,(H,25,26)
InChIKeyVLUJYYCBINCEEC-UHFFFAOYSA-N
XLogP3.03
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propan-2-yl-1,3-dioxane-5-carboxamide
CID 54298738
4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]-N-pyridin-3-ylpyrimidin-2-amine
CID 22254862
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-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
CID 22254934
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
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
N-(cyclopropylmethyl)-2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54167524
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 22255598
N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
CID 22255386
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22254941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol?
The IUPAC name of 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) is 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol is C=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OC(C)CO)n3)[nH]2)OC1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol?
The InChIKey is VLUJYYCBINCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-12-10-28-20(29-11-12)19-25-17(14-3-5-15(22)6-4-14)18(26-19)16-7-8-23-21(24-16)30-13(2)9-27/h3-8,13,20,27H,1,9-11H2,2H3,(H,25,26).
What are the key properties of 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol?
2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol has a molecular weight of 412.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxypropan-1-ol is sourced from PubChem (CID 142644906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).