4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine

C20H22FN5O2 — CID 22255598

IUPAC4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O2/c1-20(2)10-27-18(28-11-20)17-25-15(12-4-6-13(21)7-5-12)16(26-17)14-8-9-23-19(22-3)24-14/h4-9,18H,10-11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyGSXFDKJMAQNNSY-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.79
Rot. Bonds4

About 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine

4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine (PubChem CID 22255598) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
PubChem CID22255598
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN5O2/c1-20(2)10-27-18(28-11-20)17-25-15(12-4-6-13(21)7-5-12)16(26-17)14-8-9-23-19(22-3)24-14/h4-9,18H,10-11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyGSXFDKJMAQNNSY-UHFFFAOYSA-N
XLogP3.79
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine (CID 22255598) is 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine?
The InChIKey is GSXFDKJMAQNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-20(2)10-27-18(28-11-20)17-25-15(12-4-6-13(21)7-5-12)16(26-17)14-8-9-23-19(22-3)24-14/h4-9,18H,10-11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine?
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine has a molecular weight of 383.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 22255598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).