4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

C21H22N6O2 — CID 19138679

IUPAC4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N6O2/c22-18-19(25-16-8-6-15(7-9-16)21(28)29)23-14-24-20(18)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,14H,10-13,22H2,(H,28,29)(H,23,24,25)
InChIKeyHBIUVKTUIJFHHA-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.83
Rot. Bonds5

About 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19138679) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19138679
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N6O2/c22-18-19(25-16-8-6-15(7-9-16)21(28)29)23-14-24-20(18)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,14H,10-13,22H2,(H,28,29)(H,23,24,25)
InChIKeyHBIUVKTUIJFHHA-UHFFFAOYSA-N
XLogP2.83
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-N-(3-bromophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138641
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-N-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138559
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
1-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138681
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19138617
2-[4-[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140732
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 19138679) is 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HBIUVKTUIJFHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-18-19(25-16-8-6-15(7-9-16)21(28)29)23-14-24-20(18)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9,14H,10-13,22H2,(H,28,29)(H,23,24,25).
What are the key properties of 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 390.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19138679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).