4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C24H24N4O4 — CID 118724396

IUPAC4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C24H24N4O4/c29-23(30)18-11-9-16(10-12-18)15-25-24-26-21(17-5-2-1-3-6-17)14-22(27-24)19-7-4-8-20(13-19)28(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,25,26,27)
InChIKeyVAUXKFKEAAIYEI-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.02
Rot. Bonds7

About 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118724396) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118724396
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C24H24N4O4/c29-23(30)18-11-9-16(10-12-18)15-25-24-26-21(17-5-2-1-3-6-17)14-22(27-24)19-7-4-8-20(13-19)28(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,25,26,27)
InChIKeyVAUXKFKEAAIYEI-UHFFFAOYSA-N
XLogP5.02
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 118724396) is 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nc(-c3ccccc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VAUXKFKEAAIYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23(30)18-11-9-16(10-12-18)15-25-24-26-21(17-5-2-1-3-6-17)14-22(27-24)19-7-4-8-20(13-19)28(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,25,26,27).
What are the key properties of 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-nitrophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).