2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C22H24N4O2 — CID 113194876

IUPAC2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H24N4O2/c1-15(2)26(14-17-9-5-4-6-10-17)21-13-20(23-16(3)24-21)25-19-12-8-7-11-18(19)22(27)28/h4-13,15H,14H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeySHYJHLVEJQQMSV-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.64
Rot. Bonds7

About 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194876) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194876
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccccc2C(=O)O)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H24N4O2/c1-15(2)26(14-17-9-5-4-6-10-17)21-13-20(23-16(3)24-21)25-19-12-8-7-11-18(19)22(27)28/h4-13,15H,14H2,1-3H3,(H,27,28)(H,23,24,25)
InChIKeySHYJHLVEJQQMSV-UHFFFAOYSA-N
XLogP4.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-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-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876113
4-N-benzyl-6-N,2-dimethyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80754444
4-N-benzyl-6-N-(3-methoxyphenyl)-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112876099
4-N-benzyl-6-N-butyl-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867908
[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362945
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
6-[benzyl(propan-2-yl)amino]-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112846437
4-N-benzyl-6-N-[(2-chlorophenyl)methyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112872608
4-N-benzyl-6-N-[(4-methoxyphenyl)methyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112872925
6-[benzyl(propan-2-yl)amino]-2-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 112846418
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194876) is 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccccc2C(=O)O)cc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SHYJHLVEJQQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(2)26(14-17-9-5-4-6-10-17)21-13-20(23-16(3)24-21)25-19-12-8-7-11-18(19)22(27)28/h4-13,15H,14H2,1-3H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).