N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C25H21N7OS — CID 122296069

IUPACN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1
InChIInChI=1S/C25H21N7OS/c1-15-3-6-20(7-4-15)29-25-26-16(2)13-23(30-25)27-18-8-10-19(11-9-18)28-24(33)17-5-12-21-22(14-17)32-34-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyCCSPYPCNJIXRFG-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.84
Rot. Bonds6

About N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122296069) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122296069
Molecular FormulaC25H21N7OS
Molecular Weight467.56 g/mol
Exact Mass467.15
IUPAC NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1
InChIInChI=1S/C25H21N7OS/c1-15-3-6-20(7-4-15)29-25-26-16(2)13-23(30-25)27-18-8-10-19(11-9-18)28-24(33)17-5-12-21-22(14-17)32-34-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKeyCCSPYPCNJIXRFG-UHFFFAOYSA-N
XLogP5.84
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
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
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274164
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122296069) is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc5nsnc5c4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is CCSPYPCNJIXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-15-3-6-20(7-4-15)29-25-26-16(2)13-23(30-25)27-18-8-10-19(11-9-18)28-24(33)17-5-12-21-22(14-17)32-34-31-21/h3-14H,1-2H3,(H,28,33)(H2,26,27,29,30).
What are the key properties of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122296069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).