2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H6BrClF3N3O2 — CID 68621429

IUPAC2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H6BrClF3N3O2/c13-7-3-5(14)1-2-8(7)19-11-18-4-6(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyDZXBCIKBGAFICA-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.35
Rot. Bonds3

About 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 68621429) has the molecular formula C12H6BrClF3N3O2 and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID68621429
Molecular FormulaC12H6BrClF3N3O2
Molecular Weight396.55 g/mol
Exact Mass394.93
IUPAC Name2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H6BrClF3N3O2/c13-7-3-5(14)1-2-8(7)19-11-18-4-6(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20)
InChIKeyDZXBCIKBGAFICA-UHFFFAOYSA-N
XLogP4.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620655
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
[2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(oxan-4-ylmethyl)carbamate
CID 68619661
N-(2-bromo-4-chlorophenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 142777197
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 91926883
2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359
N-(2-bromo-4-chlorophenyl)-5-iodopyrimidin-2-amine
CID 116649026
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 68621429) is 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Nc2ccc(Cl)cc2Br)nc1C(F)(F)F.
What is the InChIKey of 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is DZXBCIKBGAFICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF3N3O2/c13-7-3-5(14)1-2-8(7)19-11-18-4-6(10(21)22)9(20-11)12(15,16)17/h1-4H,(H,21,22)(H,18,19,20).
What are the key properties of 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 396.55 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 68621429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).