methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C25H27N3O4S — CID 92518369

IUPACmethyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cccc(NC(=O)c3ccccc3OC)c2)N2CCCSC2=N1
InChIInChI=1S/C25H27N3O4S/c1-4-19-21(24(30)32-3)22(28-13-8-14-33-25(28)27-19)16-9-7-10-17(15-16)26-23(29)18-11-5-6-12-20(18)31-2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyJWFYJWAMOPARHG-JOCHJYFZSA-N
MW465.58 g/mol
LogP4.63
Rot. Bonds6

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

methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 92518369) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID92518369
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cccc(NC(=O)c3ccccc3OC)c2)N2CCCSC2=N1
InChIInChI=1S/C25H27N3O4S/c1-4-19-21(24(30)32-3)22(28-13-8-14-33-25(28)27-19)16-9-7-10-17(15-16)26-23(29)18-11-5-6-12-20(18)31-2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H,26,29)/t22-/m1/s1
InChIKeyJWFYJWAMOPARHG-JOCHJYFZSA-N
XLogP4.63
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4625144
methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 42768333
N-(2-methoxyphenyl)-8-methyl-6-[3-(naphthalene-1-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4565131
6-(3-acetamidophenyl)-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768275
N-(2-methoxyphenyl)-8-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4232180
6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4066283
methyl (6S)-6-[3-[(2-methoxyacetyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7296982
6-[3-(cyclopentanecarbonylamino)phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4248370
N-(2-methoxyphenyl)-8-methyl-6-[3-(2-phenylbutanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768280
methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518353
6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4623968
N,N-diethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4052806

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 92518369) is methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(NC(=O)c3ccccc3OC)c2)N2CCCSC2=N1.
What is the InChIKey of methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is JWFYJWAMOPARHG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-19-21(24(30)32-3)22(28-13-8-14-33-25(28)27-19)16-9-7-10-17(15-16)26-23(29)18-11-5-6-12-20(18)31-2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H,26,29)/t22-/m1/s1.
What are the key properties of methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-8-ethyl-6-[3-[(2-methoxybenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 92518369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).