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

C18H23N5O2 — CID 19154101

IUPAC4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1NC1CCCCCC1
InChIInChI=1S/C18H23N5O2/c19-15-16(22-13-5-3-1-2-4-6-13)20-11-21-17(15)23-14-9-7-12(8-10-14)18(24)25/h7-11,13H,1-6,19H2,(H,24,25)(H2,20,21,22,23)
InChIKeyYBJUTHJHMHENNI-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.64
Rot. Bonds5

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

4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19154101) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID19154101
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1NC1CCCCCC1
InChIInChI=1S/C18H23N5O2/c19-15-16(22-13-5-3-1-2-4-6-13)20-11-21-17(15)23-14-9-7-12(8-10-14)18(24)25/h7-11,13H,1-6,19H2,(H,24,25)(H2,20,21,22,23)
InChIKeyYBJUTHJHMHENNI-UHFFFAOYSA-N
XLogP3.64
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
N-[4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19153335
4-N-cyclopentyl-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147747
4-N-cycloheptyl-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149168
6-N-cycloheptyl-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 19153951
4-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoic acid
CID 19144421
4-N-cyclopentyl-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149265
6-N-(4-butoxyphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 19143097
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
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 22542049
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid (CID 19154101) is 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1NC1CCCCCC1.
What is the InChIKey of 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YBJUTHJHMHENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-15-16(22-13-5-3-1-2-4-6-13)20-11-21-17(15)23-14-9-7-12(8-10-14)18(24)25/h7-11,13H,1-6,19H2,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 341.42 g/mol, XLogP of 3.64, 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-(cycloheptylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19154101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).