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

C26H30N6O4S — CID 71208080

IUPACmethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCCCN1c2cc(C(=O)OC)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
InChIInChI=1S/C26H30N6O4S/c1-4-11-32-22-16-18(25(33)36-3)5-10-21(22)24-23(37(32,34)35)17-27-26(29-24)28-19-6-8-20(9-7-19)31-14-12-30(2)13-15-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyMYRRBSZBEZHPPN-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.34
Rot. Bonds6

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

methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 71208080) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID71208080
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Namemethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCCCN1c2cc(C(=O)OC)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
InChIInChI=1S/C26H30N6O4S/c1-4-11-32-22-16-18(25(33)36-3)5-10-21(22)24-23(37(32,34)35)17-27-26(29-24)28-19-6-8-20(9-7-19)31-14-12-30(2)13-15-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29)
InChIKeyMYRRBSZBEZHPPN-UHFFFAOYSA-N
XLogP3.34
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 71208080) is methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[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-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is CCCN1c2cc(C(=O)OC)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O.
What is the InChIKey of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is MYRRBSZBEZHPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-4-11-32-22-16-18(25(33)36-3)5-10-21(22)24-23(37(32,34)35)17-27-26(29-24)28-19-6-8-20(9-7-19)31-14-12-30(2)13-15-31/h5-10,16-17H,4,11-15H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 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-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 71208080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).