4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid

C17H13F2N5O2 — CID 19153865

IUPAC4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N5O2/c18-10-3-6-12(19)13(7-10)24-16-14(20)15(21-8-22-16)23-11-4-1-9(2-5-11)17(25)26/h1-8H,20H2,(H,25,26)(H2,21,22,23,24)
InChIKeyNDZYVQKISXBTQB-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.52
Rot. Bonds5

About 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19153865) has the molecular formula C17H13F2N5O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19153865
Molecular FormulaC17H13F2N5O2
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C17H13F2N5O2/c18-10-3-6-12(19)13(7-10)24-16-14(20)15(21-8-22-16)23-11-4-1-9(2-5-11)17(25)26/h1-8H,20H2,(H,25,26)(H2,21,22,23,24)
InChIKeyNDZYVQKISXBTQB-UHFFFAOYSA-N
XLogP3.52
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-N-(2,5-difluorophenyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19149058
4-(2,5-difluoroanilino)benzoic acid
CID 62231203
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
4-N-(2,5-difluorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149262
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
4-N-(2,5-difluorophenyl)-6-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145503
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-N-(2,5-difluorophenyl)-6-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543980
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151561
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
4-(2,5-difluoroanilino)pyrimidine-5-carboxylic acid
CID 115148846

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid (CID 19153865) is 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(F)ccc1F.
What is the InChIKey of 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NDZYVQKISXBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O2/c18-10-3-6-12(19)13(7-10)24-16-14(20)15(21-8-22-16)23-11-4-1-9(2-5-11)17(25)26/h1-8H,20H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 357.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19153865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).