2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one

C19H17N5OS2 — CID 23859692

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H17N5OS2/c1-11(26-19-22-16(20)10-17(21)23-19)18(25)24-12-6-2-4-8-14(12)27-15-9-5-3-7-13(15)24/h2-11H,1H3,(H4,20,21,22,23)
InChIKeyHGDOMSDFSRNVHT-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.95
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one (PubChem CID 23859692) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one
PubChem CID23859692
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H17N5OS2/c1-11(26-19-22-16(20)10-17(21)23-19)18(25)24-12-6-2-4-8-14(12)27-15-9-5-3-7-13(15)24/h2-11H,1H3,(H4,20,21,22,23)
InChIKeyHGDOMSDFSRNVHT-UHFFFAOYSA-N
XLogP3.95
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one (CID 23859692) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one is CC(Sc1nc(N)cc(N)n1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one?
The InChIKey is HGDOMSDFSRNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11(26-19-22-16(20)10-17(21)23-19)18(25)24-12-6-2-4-8-14(12)27-15-9-5-3-7-13(15)24/h2-11H,1H3,(H4,20,21,22,23).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one has a molecular weight of 395.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one is sourced from PubChem (CID 23859692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).