4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine

C17H25N5S — CID 24845119

IUPAC4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
SMILESCCCCN(C)c1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2
InChIInChI=1S/C17H25N5S/c1-5-6-7-22(4)15-13-16(20-10-19-15)23-14-11(18)8-17(2,3)9-12(14)21-13/h10H,5-9,18H2,1-4H3
InChIKeyZTVXUZUPRWGGNW-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.88
Rot. Bonds4

About 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine

4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine (PubChem CID 24845119) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine.

Molecular Properties

Compound Name4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
PubChem CID24845119
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
SMILESCCCCN(C)c1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2
InChIInChI=1S/C17H25N5S/c1-5-6-7-22(4)15-13-16(20-10-19-15)23-14-11(18)8-17(2,3)9-12(14)21-13/h10H,5-9,18H2,1-4H3
InChIKeyZTVXUZUPRWGGNW-UHFFFAOYSA-N
XLogP3.88
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine?
The IUPAC name of 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine (CID 24845119) is 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine.
What is the SMILES notation for 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine?
The canonical SMILES for 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine is CCCCN(C)c1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2.
What is the InChIKey of 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine?
The InChIKey is ZTVXUZUPRWGGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-5-6-7-22(4)15-13-16(20-10-19-15)23-14-11(18)8-17(2,3)9-12(14)21-13/h10H,5-9,18H2,1-4H3.
What are the key properties of 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine?
4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine has a molecular weight of 331.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine is sourced from PubChem (CID 24845119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).