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

C21H26N2O5S — CID 3236707

IUPACmethyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-10-28-15-8-7-14(12-16(15)27-6-2)19-18(20(25)26-4)13(3)22-21-23(19)17(24)9-11-29-21/h7-8,12,19H,5-6,9-11H2,1-4H3
InChIKeyIGLWYENOVKGELZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.70
Rot. Bonds7

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

methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3236707) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3236707
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-5-10-28-15-8-7-14(12-16(15)27-6-2)19-18(20(25)26-4)13(3)22-21-23(19)17(24)9-11-29-21/h7-8,12,19H,5-6,9-11H2,1-4H3
InChIKeyIGLWYENOVKGELZ-UHFFFAOYSA-N
XLogP3.70
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

allyl 6-[4-(2-furoyloxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2909142
Isobutyl 6-[4-(benzyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 4680176
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
methyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3146497
Ethyl 4-[4-(acetyloxy)-3-methoxyphenyl]-2-(acetylsulfanyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 3243459
{4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 19578626
ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859889
ethyl 5-(3-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2893538
2-methoxyethyl 6-[4-(2-furoyloxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2909378
7-ethyl 2-methyl 6-(3-methoxyphenyl)-8-methyl-4-oxo-4H,6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 2961812
7-ethyl 2-methyl 8-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4H,6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
CID 2984380
ethyl 2-[(2-acetyloxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114706

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3236707) is methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC.
What is the InChIKey of methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is IGLWYENOVKGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-10-28-15-8-7-14(12-16(15)27-6-2)19-18(20(25)26-4)13(3)22-21-23(19)17(24)9-11-29-21/h7-8,12,19H,5-6,9-11H2,1-4H3.
What are the key properties of methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3236707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).