4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride

C17H12BrClF2N4O2 — CID 10411813

IUPAC4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C17H11BrF2N4O2.ClH/c18-12-8-21-17(23-10-3-1-9(2-4-10)16(25)26)24-15(12)22-11-5-6-13(19)14(20)7-11;/h1-8H,(H,25,26)(H2,21,22,23,24);1H
InChIKeyFGPAOOYFBDYGTC-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.12
Rot. Bonds5

About 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride

4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 10411813) has the molecular formula C17H12BrClF2N4O2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
PubChem CID10411813
Molecular FormulaC17H12BrClF2N4O2
Molecular Weight457.66 g/mol
Exact Mass455.98
IUPAC Name4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C17H11BrF2N4O2.ClH/c18-12-8-21-17(23-10-3-1-9(2-4-10)16(25)26)24-15(12)22-11-5-6-13(19)14(20)7-11;/h1-8H,(H,25,26)(H2,21,22,23,24);1H
InChIKeyFGPAOOYFBDYGTC-UHFFFAOYSA-N
XLogP5.12
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-2-chloro-N-(3,4-difluorophenyl)pyrimidin-4-amine
CID 79076259
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
5-amino-6-(3-bromo-4-fluoroanilino)pyridine-3-carboxylic acid
CID 113452425
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 142898924
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
2-(3,4-difluoroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266908
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
5-bromo-2-N-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80825733

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride (CID 10411813) is 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is FGPAOOYFBDYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N4O2.ClH/c18-12-8-21-17(23-10-3-1-9(2-4-10)16(25)26)24-15(12)22-11-5-6-13(19)14(20)7-11;/h1-8H,(H,25,26)(H2,21,22,23,24);1H.
What are the key properties of 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride?
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 457.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 10411813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).