(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C20H17N3O4S — CID 8673494

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCc1cccc2nc(COC(=O)CN3C(=O)CSc4ccccc43)cc(=O)n12
InChIInChI=1S/C20H17N3O4S/c1-13-5-4-8-17-21-14(9-18(24)23(13)17)11-27-20(26)10-22-15-6-2-3-7-16(15)28-12-19(22)25/h2-9H,10-12H2,1H3
InChIKeyURGBVEWQMFZJMI-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.19
Rot. Bonds4

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673494) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673494
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCc1cccc2nc(COC(=O)CN3C(=O)CSc4ccccc43)cc(=O)n12
InChIInChI=1S/C20H17N3O4S/c1-13-5-4-8-17-21-14(9-18(24)23(13)17)11-27-20(26)10-22-15-6-2-3-7-16(15)28-12-19(22)25/h2-9H,10-12H2,1H3
InChIKeyURGBVEWQMFZJMI-UHFFFAOYSA-N
XLogP2.19
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673494) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is Cc1cccc2nc(COC(=O)CN3C(=O)CSc4ccccc43)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is URGBVEWQMFZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-5-4-8-17-21-14(9-18(24)23(13)17)11-27-20(26)10-22-15-6-2-3-7-16(15)28-12-19(22)25/h2-9H,10-12H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 395.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).