2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

C17H15F6N3O2 — CID 154656058

IUPAC2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C17H15F6N3O2/c1-9(2)8-26(15-24-6-10(7-25-15)14(27)28)13-4-11(16(18,19)20)3-12(5-13)17(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyVKBOEVJCNNFVGF-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.01
Rot. Bonds5

About 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 154656058) has the molecular formula C17H15F6N3O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID154656058
Molecular FormulaC17H15F6N3O2
Molecular Weight407.31 g/mol
Exact Mass407.11
IUPAC Name2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC(C)CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1
InChIInChI=1S/C17H15F6N3O2/c1-9(2)8-26(15-24-6-10(7-25-15)14(27)28)13-4-11(16(18,19)20)3-12(5-13)17(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyVKBOEVJCNNFVGF-UHFFFAOYSA-N
XLogP5.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[Ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
CID 118343135
2-[Ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
CID 118343142
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloropyrimidine-5-carboxamide
CID 10666813
2-[3,5-bis(trifluoromethyl)anilino]-N-hydroxypyrimidine-5-carboxamide
CID 57380292
5-Pyrimidinecarboxylic acid, 4-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 201641
2-[Cyclopropylmethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
CID 9821186
2-Trifluoromethyl-pyrimidine-5-carboxylic acid (3,5-bis-trifluoromethyl-phenyl)-amide
CID 10525196
4-(3-Cyanoanilino)-2-(3-cyanophenyl)pyrimidine-5-carboxylic acid
CID 178322209
2-(4-Fluorophenyl)pyrimidine-5-carboxylic acid
CID 17606348
2-(3-Fluorophenyl)pyrimidine-5-carboxylic acid
CID 45073363

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (CID 154656058) is 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is CC(C)CN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is VKBOEVJCNNFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O2/c1-9(2)8-26(15-24-6-10(7-25-15)14(27)28)13-4-11(16(18,19)20)3-12(5-13)17(21,22)23/h3-7,9H,8H2,1-2H3,(H,27,28).
What are the key properties of 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 407.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 154656058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).