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

C23H28N2O5S — CID 3687063

IUPACprop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C23H28N2O5S/c1-5-7-12-29-17-9-8-16(14-18(17)28-4)21-20(22(27)30-11-6-2)15(3)24-23-25(21)19(26)10-13-31-23/h6,8-9,14,21H,2,5,7,10-13H2,1,3-4H3
InChIKeyQQMYHJHWWKQYJL-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.25
Rot. Bonds9

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

prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3687063) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3687063
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameprop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C23H28N2O5S/c1-5-7-12-29-17-9-8-16(14-18(17)28-4)21-20(22(27)30-11-6-2)15(3)24-23-25(21)19(26)10-13-31-23/h6,8-9,14,21H,2,5,7,10-13H2,1,3-4H3
InChIKeyQQMYHJHWWKQYJL-UHFFFAOYSA-N
XLogP4.25
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Related Compounds

propan-2-yl 6-(3-methoxy-4-prop-2-enoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3300720
ethyl (6S)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7079999
propan-2-yl 6-(4-butoxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3303341
ethyl (6S)-6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 1116450
2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 1033218
methyl 6-[3-methoxy-4-(2-methylpropoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4053777
prop-2-enyl 5-(4-butoxy-3-ethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3333570
prop-2-enyl (2R,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053470
methyl 6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3487283
methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5157884
prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3328036
prop-2-enyl (2R,5R)-5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053444

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3687063) is prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCCCC)c(OC)c1.
What is the InChIKey of prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is QQMYHJHWWKQYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-7-12-29-17-9-8-16(14-18(17)28-4)21-20(22(27)30-11-6-2)15(3)24-23-25(21)19(26)10-13-31-23/h6,8-9,14,21H,2,5,7,10-13H2,1,3-4H3.
What are the key properties of prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3687063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).