4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

C24H29FN6O2 — CID 22255352

IUPAC4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(-c3[nH]c(C4OCC(C)(C)CO4)nc3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H29FN6O2/c1-24(2)14-32-22(33-15-24)21-28-19(16-4-6-17(25)7-5-16)20(29-21)18-8-9-26-23(27-18)31-12-10-30(3)11-13-31/h4-9,22H,10-15H2,1-3H3,(H,28,29)
InChIKeyCOGSUIKHDYXIQL-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.50
Rot. Bonds4

About 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine

4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 22255352) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID22255352
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(-c3[nH]c(C4OCC(C)(C)CO4)nc3-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H29FN6O2/c1-24(2)14-32-22(33-15-24)21-28-19(16-4-6-17(25)7-5-16)20(29-21)18-8-9-26-23(27-18)31-12-10-30(3)11-13-31/h4-9,22H,10-15H2,1-3H3,(H,28,29)
InChIKeyCOGSUIKHDYXIQL-UHFFFAOYSA-N
XLogP3.50
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine (CID 22255352) is 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2nccc(-c3[nH]c(C4OCC(C)(C)CO4)nc3-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is COGSUIKHDYXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-24(2)14-32-22(33-15-24)21-28-19(16-4-6-17(25)7-5-16)20(29-21)18-8-9-26-23(27-18)31-12-10-30(3)11-13-31/h4-9,22H,10-15H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine?
4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 452.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 22255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).