acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid

C36H38F3N14O6-5 — CID 159627378

IUPACacetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.C[N-]c1ncccn1.O=C(O)C(F)(F)F.O=C(O)c1ccccc1.[H]/N=C(\[NH-])N.[NH-]c1ccccn1.[NH-]c1ncccn1.c1ccc([N-]c2ncccn2)cc1
InChIInChI=1S/C10H8N3.C7H6O2.C5H6N3.C5H5N2.C4H4N3.C2HF3O2.C2H4O2.CH4N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;1-6-5-7-3-2-4-8-5;6-5-3-1-2-4-7-5;5-4-6-2-1-3-7-4;3-2(4,5)1(6)7;1-2(3)4;2-1(3)4/h1-8H;1-5H,(H,8,9);2-4H,1H3;1-4H,(H-,6,7);1-3H,(H-,5,6,7);(H,6,7);1H3,(H,3,4);(H4-,2,3,4)/q-1;;3*-1;;;-1
InChIKeyXDKYTCOMCXGICM-UHFFFAOYSA-N
MW819.79 g/mol
LogP8.89
Rot. Bonds4

About acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid

acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid (PubChem CID 159627378) has the molecular formula C36H38F3N14O6-5 and a molecular weight of 819.79 g/mol. Its IUPAC name is acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameacetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid
PubChem CID159627378
Molecular FormulaC36H38F3N14O6-5
Molecular Weight819.79 g/mol
Exact Mass819.31
IUPAC Nameacetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.C[N-]c1ncccn1.O=C(O)C(F)(F)F.O=C(O)c1ccccc1.[H]/N=C(\[NH-])N.[NH-]c1ccccn1.[NH-]c1ncccn1.c1ccc([N-]c2ncccn2)cc1
InChIInChI=1S/C10H8N3.C7H6O2.C5H6N3.C5H5N2.C4H4N3.C2HF3O2.C2H4O2.CH4N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;1-6-5-7-3-2-4-8-5;6-5-3-1-2-4-7-5;5-4-6-2-1-3-7-4;3-2(4,5)1(6)7;1-2(3)4;2-1(3)4/h1-8H;1-5H,(H,8,9);2-4H,1H3;1-4H,(H-,6,7);1-3H,(H-,5,6,7);(H,6,7);1H3,(H,3,4);(H4-,2,3,4)/q-1;;3*-1;;;-1
InChIKeyXDKYTCOMCXGICM-UHFFFAOYSA-N
XLogP8.89
TPSA351.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.79
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid with MolForge

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

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
2-[(2-{[4-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647261
2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647269
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid?
The IUPAC name of acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid (CID 159627378) is acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid?
The canonical SMILES for acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid is CC(=O)O.C[N-]c1ncccn1.O=C(O)C(F)(F)F.O=C(O)c1ccccc1.[H]/N=C(\[NH-])N.[NH-]c1ccccn1.[NH-]c1ncccn1.c1ccc([N-]c2ncccn2)cc1.
What is the InChIKey of acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid?
The InChIKey is XDKYTCOMCXGICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N3.C7H6O2.C5H6N3.C5H5N2.C4H4N3.C2HF3O2.C2H4O2.CH4N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10;8-7(9)6-4-2-1-3-5-6;1-6-5-7-3-2-4-8-5;6-5-3-1-2-4-7-5;5-4-6-2-1-3-7-4;3-2(4,5)1(6)7;1-2(3)4;2-1(3)4/h1-8H;1-5H,(H,8,9);2-4H,1H3;1-4H,(H-,6,7);1-3H,(H-,5,6,7);(H,6,7);1H3,(H,3,4);(H4-,2,3,4)/q-1;;3*-1;;;-1.
What are the key properties of acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid?
acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid has a molecular weight of 819.79 g/mol, XLogP of 8.89, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzoic acid;carbamimidoylazanide;methyl(pyrimidin-2-yl)azanide;phenyl(pyrimidin-2-yl)azanide;pyridin-2-ylazanide;pyrimidin-2-ylazanide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159627378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).