2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine

C21H24FN5O4 — CID 22254934

IUPAC2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
SMILESCOCCOc1nccc(-c2[nH]c(C3OCC(C)(N)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5O4/c1-21(23)11-30-19(31-12-21)18-26-16(13-3-5-14(22)6-4-13)17(27-18)15-7-8-24-20(25-15)29-10-9-28-2/h3-8,19H,9-12,23H2,1-2H3,(H,26,27)
InChIKeyUNDBBMOZRMTYDZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine

2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine (PubChem CID 22254934) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
PubChem CID22254934
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine
SMILESCOCCOc1nccc(-c2[nH]c(C3OCC(C)(N)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5O4/c1-21(23)11-30-19(31-12-21)18-26-16(13-3-5-14(22)6-4-13)17(27-18)15-7-8-24-20(25-15)29-10-9-28-2/h3-8,19H,9-12,23H2,1-2H3,(H,26,27)
InChIKeyUNDBBMOZRMTYDZ-UHFFFAOYSA-N
XLogP2.46
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine (CID 22254934) is 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine is COCCOc1nccc(-c2[nH]c(C3OCC(C)(N)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine?
The InChIKey is UNDBBMOZRMTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-21(23)11-30-19(31-12-21)18-26-16(13-3-5-14(22)6-4-13)17(27-18)15-7-8-24-20(25-15)29-10-9-28-2/h3-8,19H,9-12,23H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine?
2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine has a molecular weight of 429.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[2-(2-methoxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-amine is sourced from PubChem (CID 22254934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).