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

C22H26N2O6S — CID 650475

IUPACpropan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
InChIInChI=1S/C22H26N2O6S/c1-6-28-17-11-15(7-8-16(17)30-14(5)25)20-19(21(27)29-12(2)3)13(4)23-22-24(20)18(26)9-10-31-22/h7-8,11-12,20H,6,9-10H2,1-5H3
InChIKeyJVDWLYDRTZWTLM-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.61
Rot. Bonds6

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

propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 650475) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID650475
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namepropan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
InChIInChI=1S/C22H26N2O6S/c1-6-28-17-11-15(7-8-16(17)30-14(5)25)20-19(21(27)29-12(2)3)13(4)23-22-24(20)18(26)9-10-31-22/h7-8,11-12,20H,6,9-10H2,1-5H3
InChIKeyJVDWLYDRTZWTLM-UHFFFAOYSA-N
XLogP3.61
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Methyl 6-(3-ethoxy-4-propoxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido(2,1-B)(1,3)thiazine-7-carboxylate
CID 3236707
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
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
ethyl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3236779

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 650475) is propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O.
What is the InChIKey of propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is JVDWLYDRTZWTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-6-28-17-11-15(7-8-16(17)30-14(5)25)20-19(21(27)29-12(2)3)13(4)23-22-24(20)18(26)9-10-31-22/h7-8,11-12,20H,6,9-10H2,1-5H3.
What are the key properties of propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 650475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).