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

C20H24N2O3S — CID 3489993

IUPACpropan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C20H24N2O3S/c1-5-14-6-8-15(9-7-14)18-17(19(24)25-12(2)3)13(4)21-20-22(18)16(23)10-11-26-20/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyLABFHIJXDBVOEM-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.85
Rot. Bonds4

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

propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3489993) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is propan-2-yl 6-(4-ethylphenyl)-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-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3489993
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namepropan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C20H24N2O3S/c1-5-14-6-8-15(9-7-14)18-17(19(24)25-12(2)3)13(4)21-20-22(18)16(23)10-11-26-20/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyLABFHIJXDBVOEM-UHFFFAOYSA-N
XLogP3.85
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxyethyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 5769061
Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
ethyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 645378
8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 660234
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
isopropyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244762
isobutyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3245615
(E)-methyl 8-methyl-4-oxo-6-styryl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5310774
Ethyl 1,4-dimethyl-2-(methylsulfanyl)-6-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 3934007
Methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-B][1,3]thiazine-7-carboxylate
CID 3095873
Ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 5334088

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-ethylphenyl)-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-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3489993) is propan-2-yl 6-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1.
What is the InChIKey of propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is LABFHIJXDBVOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-14-6-8-15(9-7-14)18-17(19(24)25-12(2)3)13(4)21-20-22(18)16(23)10-11-26-20/h6-9,12,18H,5,10-11H2,1-4H3.
What are the key properties of propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3489993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).