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

C27H30N2O5S — CID 4680176

IUPAC2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-17(2)15-34-26(31)24-18(3)28-27-29(23(30)12-13-35-27)25(24)20-10-11-21(22(14-20)32-4)33-16-19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3
InChIKeyRUYISEOBLQPXRO-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.12
Rot. Bonds8

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

2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4680176) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4680176
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1
InChIInChI=1S/C27H30N2O5S/c1-17(2)15-34-26(31)24-18(3)28-27-29(23(30)12-13-35-27)25(24)20-10-11-21(22(14-20)32-4)33-16-19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3
InChIKeyRUYISEOBLQPXRO-UHFFFAOYSA-N
XLogP5.12
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-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

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
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
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
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
6-(4-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylic acid O7-ethyl ester O2-methyl ester
CID 4918332
isopropyl 6-[4-(benzyloxy)-3-methoxyphenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5059723

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4680176) is 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1.
What is the InChIKey of 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is RUYISEOBLQPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17(2)15-34-26(31)24-18(3)28-27-29(23(30)12-13-35-27)25(24)20-10-11-21(22(14-20)32-4)33-16-19-8-6-5-7-9-19/h5-11,14,17,25H,12-13,15-16H2,1-4H3.
What are the key properties of 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4680176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).