N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C25H21N7O2S — CID 122286994

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1
InChIInChI=1S/C25H21N7O2S/c1-15-13-23(27-17-8-10-20(34-2)11-9-17)30-25(26-15)29-19-6-4-18(5-7-19)28-24(33)16-3-12-21-22(14-16)32-35-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyCCZHJMWUDZGEKT-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.54
Rot. Bonds7

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122286994) has the molecular formula C25H21N7O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122286994
Molecular FormulaC25H21N7O2S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1
InChIInChI=1S/C25H21N7O2S/c1-15-13-23(27-17-8-10-20(34-2)11-9-17)30-25(26-15)29-19-6-4-18(5-7-19)28-24(33)16-3-12-21-22(14-16)32-35-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyCCZHJMWUDZGEKT-UHFFFAOYSA-N
XLogP5.54
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 122286938
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122286996
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122286994) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is CCZHJMWUDZGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S/c1-15-13-23(27-17-8-10-20(34-2)11-9-17)30-25(26-15)29-19-6-4-18(5-7-19)28-24(33)16-3-12-21-22(14-16)32-35-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 483.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122286994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).