ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C17H21N3O2S — CID 4633095

IUPACethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(N)c1
InChIInChI=1S/C17H21N3O2S/c1-3-22-16(21)14-11(2)19-17-20(8-5-9-23-17)15(14)12-6-4-7-13(18)10-12/h4,6-7,10,15H,3,5,8-9,18H2,1-2H3
InChIKeyFBJJUMFGFMWDAQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.96
Rot. Bonds3

About ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4633095) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4633095
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Nameethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(N)c1
InChIInChI=1S/C17H21N3O2S/c1-3-22-16(21)14-11(2)19-17-20(8-5-9-23-17)15(14)12-6-4-7-13(18)10-12/h4,6-7,10,15H,3,5,8-9,18H2,1-2H3
InChIKeyFBJJUMFGFMWDAQ-UHFFFAOYSA-N
XLogP2.96
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4633095) is ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(N)c1.
What is the InChIKey of ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is FBJJUMFGFMWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-22-16(21)14-11(2)19-17-20(8-5-9-23-17)15(14)12-6-4-7-13(18)10-12/h4,6-7,10,15H,3,5,8-9,18H2,1-2H3.
What are the key properties of ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4633095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).