methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

C25H22N10O3S — CID 58106234

IUPACmethyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCNc1nc(NC(C)=O)nc(Nc2ccccc2)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C25H22N10O3S/c1-14(36)28-24-31-20(26-2)19(21(32-24)29-15-9-5-4-6-10-15)33-34-22-16(23(37)38-3)13-27-35(22)25-30-17-11-7-8-12-18(17)39-25/h4-13H,1-3H3,(H3,26,28,29,31,32,36)/b34-33+
InChIKeyAYNWDGIRPCUPLR-JEIPZWNWSA-N
MW542.59 g/mol
LogP5.22
Rot. Bonds8

About methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 58106234) has the molecular formula C25H22N10O3S and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
PubChem CID58106234
Molecular FormulaC25H22N10O3S
Molecular Weight542.59 g/mol
Exact Mass542.16
IUPAC Namemethyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCNc1nc(NC(C)=O)nc(Nc2ccccc2)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C25H22N10O3S/c1-14(36)28-24-31-20(26-2)19(21(32-24)29-15-9-5-4-6-10-15)33-34-22-16(23(37)38-3)13-27-35(22)25-30-17-11-7-8-12-18(17)39-25/h4-13H,1-3H3,(H3,26,28,29,31,32,36)/b34-33+
InChIKeyAYNWDGIRPCUPLR-JEIPZWNWSA-N
XLogP5.22
TPSA160.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 58106234) is methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is CNc1nc(NC(C)=O)nc(Nc2ccccc2)c1/N=N/c1c(C(=O)OC)cnn1-c1nc2ccccc2s1.
What is the InChIKey of methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is AYNWDGIRPCUPLR-JEIPZWNWSA-N. The full InChI is InChI=1S/C25H22N10O3S/c1-14(36)28-24-31-20(26-2)19(21(32-24)29-15-9-5-4-6-10-15)33-34-22-16(23(37)38-3)13-27-35(22)25-30-17-11-7-8-12-18(17)39-25/h4-13H,1-3H3,(H3,26,28,29,31,32,36)/b34-33+.
What are the key properties of methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 58106234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).