2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C25H22IN5O — CID 121090495

IUPAC2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4I)cc3)n2)cc1
InChIInChI=1S/C25H22IN5O/c1-16-7-9-20(10-8-16)30-25-27-17(2)15-23(31-25)28-18-11-13-19(14-12-18)29-24(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeyAEYBPYVSILQGKM-UHFFFAOYSA-N
MW535.39 g/mol
LogP6.44
Rot. Bonds6

About 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 121090495) has the molecular formula C25H22IN5O and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID121090495
Molecular FormulaC25H22IN5O
Molecular Weight535.39 g/mol
Exact Mass535.09
IUPAC Name2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4I)cc3)n2)cc1
InChIInChI=1S/C25H22IN5O/c1-16-7-9-20(10-8-16)30-25-27-17(2)15-23(31-25)28-18-11-13-19(14-12-18)29-24(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeyAEYBPYVSILQGKM-UHFFFAOYSA-N
XLogP6.44
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide 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

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-fluorobenzamide
CID 121032203
2-(difluoromethylsulfonyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122296136
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
2,4-dichloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090464
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 122296084
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 121090495) is 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccccc4I)cc3)n2)cc1.
What is the InChIKey of 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is AEYBPYVSILQGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN5O/c1-16-7-9-20(10-8-16)30-25-27-17(2)15-23(31-25)28-18-11-13-19(14-12-18)29-24(32)21-5-3-4-6-22(21)26/h3-15H,1-2H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 535.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 121090495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).