2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine

C18H23N3S — CID 142426961

IUPAC2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine
SMILESCCCCCCCc1nc(C)c2c(n1)Nc1ccccc1S2
InChIInChI=1S/C18H23N3S/c1-3-4-5-6-7-12-16-19-13(2)17-18(21-16)20-14-10-8-9-11-15(14)22-17/h8-11H,3-7,12H2,1-2H3,(H,19,20,21)
InChIKeyDNYZQBHDWOHGSX-UHFFFAOYSA-N
MW313.47 g/mol
LogP5.51
Rot. Bonds6

About 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine

2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine (PubChem CID 142426961) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine.

Molecular Properties

Compound Name2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine
PubChem CID142426961
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine
SMILESCCCCCCCc1nc(C)c2c(n1)Nc1ccccc1S2
InChIInChI=1S/C18H23N3S/c1-3-4-5-6-7-12-16-19-13(2)17-18(21-16)20-14-10-8-9-11-15(14)22-17/h8-11H,3-7,12H2,1-2H3,(H,19,20,21)
InChIKeyDNYZQBHDWOHGSX-UHFFFAOYSA-N
XLogP5.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481515
1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
CID 141242278
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
1-hexyl-5,10-dihydrophenazine
CID 141276378
3-(10H-phenothiazin-4-yl)propan-1-ol
CID 22419378
2-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
3-hexadecyl-5,6-dimethyl-1,2,4-triazine
CID 134998766
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine?
The IUPAC name of 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine (CID 142426961) is 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine.
What is the SMILES notation for 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine?
The canonical SMILES for 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine is CCCCCCCc1nc(C)c2c(n1)Nc1ccccc1S2.
What is the InChIKey of 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine?
The InChIKey is DNYZQBHDWOHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-3-4-5-6-7-12-16-19-13(2)17-18(21-16)20-14-10-8-9-11-15(14)22-17/h8-11H,3-7,12H2,1-2H3,(H,19,20,21).
What are the key properties of 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine?
2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine has a molecular weight of 313.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine is sourced from PubChem (CID 142426961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).