2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid

C20H20N4O2 — CID 113195071

IUPAC2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C20H20N4O2/c1-13(2)14-7-3-5-9-16(14)23-18-11-19(22-12-21-18)24-17-10-6-4-8-15(17)20(25)26/h3-13H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeySRNNYNLGUWTMRE-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.79
Rot. Bonds6

About 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113195071) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113195071
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)c1ccccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C20H20N4O2/c1-13(2)14-7-3-5-9-16(14)23-18-11-19(22-12-21-18)24-17-10-6-4-8-15(17)20(25)26/h3-13H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeySRNNYNLGUWTMRE-UHFFFAOYSA-N
XLogP4.79
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(2-propan-2-ylanilino)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 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865512
4-N-butan-2-yl-6-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112855546
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
6-N-benzyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112858799
2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid
CID 67625460
6-(2-propan-2-ylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355356

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113195071) is 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid is CC(C)c1ccccc1Nc1cc(Nc2ccccc2C(=O)O)ncn1.
What is the InChIKey of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SRNNYNLGUWTMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13(2)14-7-3-5-9-16(14)23-18-11-19(22-12-21-18)24-17-10-6-4-8-15(17)20(25)26/h3-13H,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113195071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).