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

C26H31FN6O5 — CID 174554261

IUPAC2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1.CN(C)C=O
InChIInChI=1S/C23H24FN5O4.C3H7NO/c1-23(21(30)31)11-32-20(33-12-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-13-2-3-13;1-4(2)3-5/h4-9,13,20H,2-3,10-12H2,1H3,(H,28,29)(H,30,31)(H,25,26,27);3H,1-2H3
InChIKeyLNKJAHIKVNHYOO-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.34
Rot. Bonds8

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

2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (PubChem CID 174554261) has the molecular formula C26H31FN6O5 and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
PubChem CID174554261
Molecular FormulaC26H31FN6O5
Molecular Weight526.57 g/mol
Exact Mass526.23
IUPAC Name2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide
SMILESCC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1.CN(C)C=O
InChIInChI=1S/C23H24FN5O4.C3H7NO/c1-23(21(30)31)11-32-20(33-12-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-13-2-3-13;1-4(2)3-5/h4-9,13,20H,2-3,10-12H2,1H3,(H,28,29)(H,30,31)(H,25,26,27);3H,1-2H3
InChIKeyLNKJAHIKVNHYOO-UHFFFAOYSA-N
XLogP3.34
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide (CID 174554261) is 2-[5-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide is CC1(C(=O)O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1.CN(C)C=O.
What is the InChIKey of 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
The InChIKey is LNKJAHIKVNHYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4.C3H7NO/c1-23(21(30)31)11-32-20(33-12-23)19-28-17(14-4-6-15(24)7-5-14)18(29-19)16-8-9-25-22(27-16)26-10-13-2-3-13;1-4(2)3-5/h4-9,13,20H,2-3,10-12H2,1H3,(H,28,29)(H,30,31)(H,25,26,27);3H,1-2H3.
What are the key properties of 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylic acid;N,N-dimethylformamide?
2-[5-[2-(cyclopropylmethylamino)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 526.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethylamino)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 174554261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).