2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate

C24H26N4O3 — CID 108796609

IUPAC2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(C(=O)OCC(C)C)cc3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-15(2)14-31-23(30)19-7-11-20(12-8-19)27-22(29)18-5-9-21(10-6-18)28-24-25-16(3)13-17(4)26-24/h5-13,15H,14H2,1-4H3,(H,27,29)(H,25,26,28)
InChIKeyYAMBSRVGLAPXLO-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.90
Rot. Bonds7

About 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate

2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate (PubChem CID 108796609) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
PubChem CID108796609
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
SMILESCc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(C(=O)OCC(C)C)cc3)cc2)n1
InChIInChI=1S/C24H26N4O3/c1-15(2)14-31-23(30)19-7-11-20(12-8-19)27-22(29)18-5-9-21(10-6-18)28-24-25-16(3)13-17(4)26-24/h5-13,15H,14H2,1-4H3,(H,27,29)(H,25,26,28)
InChIKeyYAMBSRVGLAPXLO-UHFFFAOYSA-N
XLogP4.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
N-(2,6-difluorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796553

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate (CID 108796609) is 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate is Cc1cc(C)nc(Nc2ccc(C(=O)Nc3ccc(C(=O)OCC(C)C)cc3)cc2)n1.
What is the InChIKey of 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The InChIKey is YAMBSRVGLAPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15(2)14-31-23(30)19-7-11-20(12-8-19)27-22(29)18-5-9-21(10-6-18)28-24-25-16(3)13-17(4)26-24/h5-13,15H,14H2,1-4H3,(H,27,29)(H,25,26,28).
What are the key properties of 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate has a molecular weight of 418.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 108796609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).