N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide

C23H27FN6O3 — CID 22254828

IUPACN-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N(C)C)n3)[nH]2)OC1
InChIInChI=1S/C23H27FN6O3/c1-14(31)26-11-23(2)12-32-21(33-13-23)20-28-18(15-5-7-16(24)8-6-15)19(29-20)17-9-10-25-22(27-17)30(3)4/h5-10,21H,11-13H2,1-4H3,(H,26,31)(H,28,29)
InChIKeyJCOFKWICIYVOJT-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.93
Rot. Bonds6

About N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide

N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide (PubChem CID 22254828) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
PubChem CID22254828
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC NameN-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N(C)C)n3)[nH]2)OC1
InChIInChI=1S/C23H27FN6O3/c1-14(31)26-11-23(2)12-32-21(33-13-23)20-28-18(15-5-7-16(24)8-6-15)19(29-20)17-9-10-25-22(27-17)30(3)4/h5-10,21H,11-13H2,1-4H3,(H,26,31)(H,28,29)
InChIKeyJCOFKWICIYVOJT-UHFFFAOYSA-N
XLogP2.93
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The IUPAC name of N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide (CID 22254828) is N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide is CC(=O)NCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N(C)C)n3)[nH]2)OC1.
What is the InChIKey of N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
The InChIKey is JCOFKWICIYVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-14(31)26-11-23(2)12-32-21(33-13-23)20-28-18(15-5-7-16(24)8-6-15)19(29-20)17-9-10-25-22(27-17)30(3)4/h5-10,21H,11-13H2,1-4H3,(H,26,31)(H,28,29).
What are the key properties of N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide?
N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide is sourced from PubChem (CID 22254828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).