2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide

C26H34FN7O5 — CID 174568944

IUPAC2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)O)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O4.C3H7NO/c1-23(21(31)32)12-33-20(34-13-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-11-30(2)3;1-4(2)3-5/h4-9,20H,10-13H2,1-3H3,(H,28,29)(H,31,32)(H,25,26,27);3H,1-2H3
InChIKeySBOBARBDBUAJNM-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.49
Rot. Bonds9

About 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide

2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (PubChem CID 174568944) has the molecular formula C26H34FN7O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
PubChem CID174568944
Molecular FormulaC26H34FN7O5
Molecular Weight543.60 g/mol
Exact Mass543.26
IUPAC Name2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)O)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O4.C3H7NO/c1-23(21(31)32)12-33-20(34-13-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-11-30(2)3;1-4(2)3-5/h4-9,20H,10-13H2,1-3H3,(H,28,29)(H,31,32)(H,25,26,27);3H,1-2H3
InChIKeySBOBARBDBUAJNM-UHFFFAOYSA-N
XLogP2.49
TPSA145.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The IUPAC name of 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (CID 174568944) is 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide.
What is the SMILES notation for 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The canonical SMILES for 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide is CN(C)C=O.CN(C)CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)O)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The InChIKey is SBOBARBDBUAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4.C3H7NO/c1-23(21(31)32)12-33-20(34-13-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-11-30(2)3;1-4(2)3-5/h4-9,20H,10-13H2,1-3H3,(H,28,29)(H,31,32)(H,25,26,27);3H,1-2H3.
What are the key properties of 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide has a molecular weight of 543.60 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide is sourced from PubChem (CID 174568944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).