4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide

C25H24F3N4O2- — CID 158159719

IUPAC4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
SMILESCc1ccc(-c2ncncc2C(=O)O)cc1C.FC(F)(F)C[N-]CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O2.C12H12F3N2/c1-8-3-4-10(5-9(8)2)12-11(13(16)17)6-14-7-15-12;13-12(14,15)8-16-6-5-9-7-17-11-4-2-1-3-10(9)11/h3-7H,1-2H3,(H,16,17);1-4,7,17H,5-6,8H2/q;-1
InChIKeyFWCUVKWIJLNUBX-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.11
Rot. Bonds6

About 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide

4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide (PubChem CID 158159719) has the molecular formula C25H24F3N4O2- and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
PubChem CID158159719
Molecular FormulaC25H24F3N4O2-
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
SMILESCc1ccc(-c2ncncc2C(=O)O)cc1C.FC(F)(F)C[N-]CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O2.C12H12F3N2/c1-8-3-4-10(5-9(8)2)12-11(13(16)17)6-14-7-15-12;13-12(14,15)8-16-6-5-9-7-17-11-4-2-1-3-10(9)11/h3-7H,1-2H3,(H,16,17);1-4,7,17H,5-6,8H2/q;-1
InChIKeyFWCUVKWIJLNUBX-UHFFFAOYSA-N
XLogP6.11
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 67232399
3-(4-fluorophenyl)pyrazine-2-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
CID 157150667
3-[4-(1H-indol-3-yl)pyrimidin-5-yl]propanoic acid
CID 82304795
N-ethyl-3-(4-fluoro-3-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 67232481
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465
N-[3-(1H-indol-3-yl)propyl]pyrimidine-5-carboxamide
CID 167952935
6-(2,6-dimethylanilino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-4-carboxamide
CID 109352258
N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine;3-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 162622552
N-[2-(1H-indol-3-yl)ethyl]-6-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109346800
2-amino-3,3,3-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 79792358
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 110695717
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide?
The IUPAC name of 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide (CID 158159719) is 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide?
The canonical SMILES for 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide is Cc1ccc(-c2ncncc2C(=O)O)cc1C.FC(F)(F)C[N-]CCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide?
The InChIKey is FWCUVKWIJLNUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C12H12F3N2/c1-8-3-4-10(5-9(8)2)12-11(13(16)17)6-14-7-15-12;13-12(14,15)8-16-6-5-9-7-17-11-4-2-1-3-10(9)11/h3-7H,1-2H3,(H,16,17);1-4,7,17H,5-6,8H2/q;-1.
What are the key properties of 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide?
4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide has a molecular weight of 469.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide is sourced from PubChem (CID 158159719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).