4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid

C17H14N4O3 — CID 19152597

IUPAC4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Oc1ccccc1
InChIInChI=1S/C17H14N4O3/c18-14-15(21-12-8-6-11(7-9-12)17(22)23)19-10-20-16(14)24-13-4-2-1-3-5-13/h1-10H,18H2,(H,22,23)(H,19,20,21)
InChIKeyTZJXAOAHWYLTSD-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.29
Rot. Bonds5

About 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid

4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 19152597) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
PubChem CID19152597
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Oc1ccccc1
InChIInChI=1S/C17H14N4O3/c18-14-15(21-12-8-6-11(7-9-12)17(22)23)19-10-20-16(14)24-13-4-2-1-3-5-13/h1-10H,18H2,(H,22,23)(H,19,20,21)
InChIKeyTZJXAOAHWYLTSD-UHFFFAOYSA-N
XLogP3.29
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-N-(4-butoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19143062
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
4-phenoxy-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19144376
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 19138679
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid (CID 19152597) is 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1Oc1ccccc1.
What is the InChIKey of 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is TZJXAOAHWYLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-14-15(21-12-8-6-11(7-9-12)17(22)23)19-10-20-16(14)24-13-4-2-1-3-5-13/h1-10H,18H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid?
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 19152597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).