carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C25H23FN6O6 — CID 57170237

IUPACcarbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C25H23FN6O6/c1-25(22(33)38-23(27)34)12-36-21(37-13-25)20-31-18(14-4-6-15(26)7-5-14)19(32-20)17-8-9-28-24(30-17)29-11-16-3-2-10-35-16/h2-10,21H,11-13H2,1H3,(H2,27,34)(H,31,32)(H,28,29,30)
InChIKeyGTPNDCJYNDTHKL-UHFFFAOYSA-N
MW522.49 g/mol
LogP3.55
Rot. Bonds7

About carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57170237) has the molecular formula C25H23FN6O6 and a molecular weight of 522.49 g/mol. Its IUPAC name is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
PubChem CID57170237
Molecular FormulaC25H23FN6O6
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Namecarbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
InChIInChI=1S/C25H23FN6O6/c1-25(22(33)38-23(27)34)12-36-21(37-13-25)20-31-18(14-4-6-15(26)7-5-14)19(32-20)17-8-9-28-24(30-17)29-11-16-3-2-10-35-16/h2-10,21H,11-13H2,1H3,(H2,27,34)(H,31,32)(H,28,29,30)
InChIKeyGTPNDCJYNDTHKL-UHFFFAOYSA-N
XLogP3.55
TPSA167.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The IUPAC name of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57170237) is carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC(N)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.
What is the InChIKey of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is GTPNDCJYNDTHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O6/c1-25(22(33)38-23(27)34)12-36-21(37-13-25)20-31-18(14-4-6-15(26)7-5-14)19(32-20)17-8-9-28-24(30-17)29-11-16-3-2-10-35-16/h2-10,21H,11-13H2,1H3,(H2,27,34)(H,31,32)(H,28,29,30).
What are the key properties of carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 522.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57170237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).