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

C21H19N3O4S — CID 8921299

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCc1cccc2nc(COC(=O)CCN3C(=O)CSc4ccccc43)cc(=O)n12
InChIInChI=1S/C21H19N3O4S/c1-14-5-4-8-18-22-15(11-19(25)24(14)18)12-28-21(27)9-10-23-16-6-2-3-7-17(16)29-13-20(23)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyQKXULJFNEMZGPU-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.58
Rot. Bonds5

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

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921299) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921299
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCc1cccc2nc(COC(=O)CCN3C(=O)CSc4ccccc43)cc(=O)n12
InChIInChI=1S/C21H19N3O4S/c1-14-5-4-8-18-22-15(11-19(25)24(14)18)12-28-21(27)9-10-23-16-6-2-3-7-17(16)29-13-20(23)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyQKXULJFNEMZGPU-UHFFFAOYSA-N
XLogP2.58
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55404683
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922685
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 55510774
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065322
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922505
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921299) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is Cc1cccc2nc(COC(=O)CCN3C(=O)CSc4ccccc43)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is QKXULJFNEMZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-5-4-8-18-22-15(11-19(25)24(14)18)12-28-21(27)9-10-23-16-6-2-3-7-17(16)29-13-20(23)26/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 409.47 g/mol, XLogP of 2.58, 5 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 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).