methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C23H24N6O4S — CID 71208011

IUPACmethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NS(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIInChI=1S/C23H24N6O4S/c1-28-9-11-29(12-10-28)17-6-4-16(5-7-17)25-23-24-14-20-21(26-23)18-8-3-15(22(30)33-2)13-19(18)27-34(20,31)32/h3-8,13-14,27H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyAYMULHQFZZONPL-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.54
Rot. Bonds4

About methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 71208011) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID71208011
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NS(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIInChI=1S/C23H24N6O4S/c1-28-9-11-29(12-10-28)17-6-4-16(5-7-17)25-23-24-14-20-21(26-23)18-8-3-15(22(30)33-2)13-19(18)27-34(20,31)32/h3-8,13-14,27H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyAYMULHQFZZONPL-UHFFFAOYSA-N
XLogP2.54
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71207903
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate
CID 169089903
methyl 6-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11(16),12,14-heptaene-14-carboxylate
CID 66623172
2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol
CID 71208205
N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71208163
2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71207987
N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide
CID 71207901
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 90146210
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 71208011) is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)NS(=O)(=O)c1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.
What is the InChIKey of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is AYMULHQFZZONPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-28-9-11-29(12-10-28)17-6-4-16(5-7-17)25-23-24-14-20-21(26-23)18-8-3-15(22(30)33-2)13-19(18)27-34(20,31)32/h3-8,13-14,27H,9-12H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 71208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).