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

C23H28FN5O3 — CID 22255545

IUPAC2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H28FN5O3/c1-23(2)13-31-21(32-14-23)20-27-18(15-5-7-16(24)8-6-15)19(28-20)17-9-10-25-22(26-17)30-12-11-29(3)4/h5-10,21H,11-14H2,1-4H3,(H,27,28)
InChIKeyQQYRZQYUHLNGFI-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.68
Rot. Bonds7

About 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

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 (PubChem CID 22255545) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
PubChem CID22255545
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name2-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H28FN5O3/c1-23(2)13-31-21(32-14-23)20-27-18(15-5-7-16(24)8-6-15)19(28-20)17-9-10-25-22(26-17)30-12-11-29(3)4/h5-10,21H,11-14H2,1-4H3,(H,27,28)
InChIKeyQQYRZQYUHLNGFI-UHFFFAOYSA-N
XLogP3.68
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCOc1nccc(-c2[nH]c(C3OCC(C)(C)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is QQYRZQYUHLNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-23(2)13-31-21(32-14-23)20-27-18(15-5-7-16(24)8-6-15)19(28-20)17-9-10-25-22(26-17)30-12-11-29(3)4/h5-10,21H,11-14H2,1-4H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 441.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22255545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).