4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid

C20H16N6O2 — CID 19152886

IUPAC4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C20H16N6O2/c21-17-18(25-13-8-6-12(7-9-13)20(27)28)23-11-24-19(17)26-16-5-1-4-15-14(16)3-2-10-22-15/h1-11H,21H2,(H,27,28)(H2,23,24,25,26)
InChIKeyZPMBECKPMHVXSU-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.79
Rot. Bonds5

About 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19152886) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19152886
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C20H16N6O2/c21-17-18(25-13-8-6-12(7-9-13)20(27)28)23-11-24-19(17)26-16-5-1-4-15-14(16)3-2-10-22-15/h1-11H,21H2,(H,27,28)(H2,23,24,25,26)
InChIKeyZPMBECKPMHVXSU-UHFFFAOYSA-N
XLogP3.79
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(quinolin-5-ylamino)benzoic acid
CID 62230854
N-[4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19152855
dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547710
6-N-pyridin-3-yl-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19145481
6-N-naphthalen-1-yl-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19145076
4-N-(3,5-dichlorophenyl)-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 22545033
6-N-(2,3-dimethylphenyl)-4-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19143217
N'-[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150903
4-N-cyclopentyl-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 19152871
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-N-(6-methyl-2-pyridinyl)-6-N-quinolin-5-ylpyrimidine-4,5,6-triamine
CID 22542411
3-amino-4-(quinolin-5-ylamino)benzamide
CID 43448403

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid (CID 19152886) is 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ZPMBECKPMHVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c21-17-18(25-13-8-6-12(7-9-13)20(27)28)23-11-24-19(17)26-16-5-1-4-15-14(16)3-2-10-22-15/h1-11H,21H2,(H,27,28)(H2,23,24,25,26).
What are the key properties of 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 372.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19152886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).