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

C17H16N6O2 — CID 19144421

IUPAC4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(NNc2ccccc2)ncnc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N6O2/c18-14-15(21-12-8-6-11(7-9-12)17(24)25)19-10-20-16(14)23-22-13-4-2-1-3-5-13/h1-10,22H,18H2,(H,24,25)(H2,19,20,21,23)
InChIKeyRZNQKEIEGNLNDL-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.94
Rot. Bonds6

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

4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19144421) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19144421
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(NNc2ccccc2)ncnc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N6O2/c18-14-15(21-12-8-6-11(7-9-12)17(24)25)19-10-20-16(14)23-22-13-4-2-1-3-5-13/h1-10,22H,18H2,(H,24,25)(H2,19,20,21,23)
InChIKeyRZNQKEIEGNLNDL-UHFFFAOYSA-N
XLogP2.94
TPSA125.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597
4-N-(4-methoxyphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144334
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
CID 19151801
N'-(5-amino-6-anilinopyrimidin-4-yl)-2-phenylacetohydrazide
CID 19147712
4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19154101
N-[4-[[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19150657
4-[[5-amino-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19153151
4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19153865

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid (CID 19144421) is 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid is Nc1c(NNc2ccccc2)ncnc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RZNQKEIEGNLNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c18-14-15(21-12-8-6-11(7-9-12)17(24)25)19-10-20-16(14)23-22-13-4-2-1-3-5-13/h1-10,22H,18H2,(H,24,25)(H2,19,20,21,23).
What are the key properties of 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 336.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19144421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).