6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine

C22H24N6S — CID 90146060

IUPAC6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)S4)cc2)CC1
InChIInChI=1S/C22H24N6S/c1-26-11-13-28(14-12-26)17-9-7-16(8-10-17)24-22-23-15-20-21(25-22)18-5-3-4-6-19(18)27(2)29-20/h3-10,15H,11-14H2,1-2H3,(H,23,24,25)
InChIKeySZSCQRZEEYJZJS-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.10
Rot. Bonds3

About 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine

6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine (PubChem CID 90146060) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine.

Molecular Properties

Compound Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
PubChem CID90146060
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)S4)cc2)CC1
InChIInChI=1S/C22H24N6S/c1-26-11-13-28(14-12-26)17-9-7-16(8-10-17)24-22-23-15-20-21(25-22)18-5-3-4-6-19(18)27(2)29-20/h3-10,15H,11-14H2,1-2H3,(H,23,24,25)
InChIKeySZSCQRZEEYJZJS-UHFFFAOYSA-N
XLogP4.10
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 90146210
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine?
The IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine (CID 90146060) is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine.
What is the SMILES notation for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine?
The canonical SMILES for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine is CN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)S4)cc2)CC1.
What is the InChIKey of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine?
The InChIKey is SZSCQRZEEYJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-26-11-13-28(14-12-26)17-9-7-16(8-10-17)24-22-23-15-20-21(25-22)18-5-3-4-6-19(18)27(2)29-20/h3-10,15H,11-14H2,1-2H3,(H,23,24,25).
What are the key properties of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine?
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine has a molecular weight of 404.54 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine is sourced from PubChem (CID 90146060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).