methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C16H15N3O5S — CID 5044418

IUPACmethyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-9-13(15(21)24-2)14(10-5-3-4-6-11(10)19(22)23)18-12(20)7-8-25-16(18)17-9/h3-6,14H,7-8H2,1-2H3
InChIKeyMSXRQFGZDSKMTK-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.42
Rot. Bonds3

About methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5044418) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5044418
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Namemethyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-9-13(15(21)24-2)14(10-5-3-4-6-11(10)19(22)23)18-12(20)7-8-25-16(18)17-9/h3-6,14H,7-8H2,1-2H3
InChIKeyMSXRQFGZDSKMTK-UHFFFAOYSA-N
XLogP2.42
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5044418) is methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is MSXRQFGZDSKMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-13(15(21)24-2)14(10-5-3-4-6-11(10)19(22)23)18-12(20)7-8-25-16(18)17-9/h3-6,14H,7-8H2,1-2H3.
What are the key properties of methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5044418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).