N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C30H31FN6O4 — CID 54303106

IUPACN-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
InChIInChI=1S/C30H31FN6O4/c1-30(28(38)33-17-20-5-3-2-4-6-20)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)37-13-15-39-16-14-37/h2-12,27H,13-19H2,1H3,(H,33,38)(H,35,36)
InChIKeySFPUBFHPVDVOAO-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.88
Rot. Bonds7

About N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54303106) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID54303106
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC NameN-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1
InChIInChI=1S/C30H31FN6O4/c1-30(28(38)33-17-20-5-3-2-4-6-20)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)37-13-15-39-16-14-37/h2-12,27H,13-19H2,1H3,(H,33,38)(H,35,36)
InChIKeySFPUBFHPVDVOAO-UHFFFAOYSA-N
XLogP3.88
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54303106) is N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCOCC4)n3)[nH]2)OC1.
What is the InChIKey of N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is SFPUBFHPVDVOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-30(28(38)33-17-20-5-3-2-4-6-20)18-40-27(41-19-30)26-35-24(21-7-9-22(31)10-8-21)25(36-26)23-11-12-32-29(34-23)37-13-15-39-16-14-37/h2-12,27H,13-19H2,1H3,(H,33,38)(H,35,36).
What are the key properties of N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?
N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-fluorophenyl)-5-(2-morpholin-4-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54303106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).