2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide

C26H33FN6O4 — CID 10075130

IUPAC2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
SMILESCCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCOC)n3)[nH]2)OC1
InChIInChI=1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)
InChIKeyKGUYOFKQHDMARG-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.70
Rot. Bonds11

About 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide

2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide (PubChem CID 10075130) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
PubChem CID10075130
Molecular FormulaC26H33FN6O4
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide
SMILESCCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCOC)n3)[nH]2)OC1
InChIInChI=1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31)
InChIKeyKGUYOFKQHDMARG-UHFFFAOYSA-N
XLogP3.70
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide (CID 10075130) is 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide is CCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCOC)n3)[nH]2)OC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?
The InChIKey is KGUYOFKQHDMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-4-11-28-24(34)26(2)15-36-23(37-16-26)22-32-20(17-6-8-18(27)9-7-17)21(33-22)19-10-13-30-25(31-19)29-12-5-14-35-3/h6-10,13,23H,4-5,11-12,14-16H2,1-3H3,(H,28,34)(H,32,33)(H,29,30,31).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide?
2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-propyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 10075130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).