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

C26H28N2O4S — CID 3334404

IUPAC2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C26H28N2O4S/c1-17(2)15-32-25(30)23-18(3)27-26-28(22(29)13-14-33-26)24(23)20-9-11-21(12-10-20)31-16-19-7-5-4-6-8-19/h4-12,17,24H,13-16H2,1-3H3
InChIKeyQYUFYALWLDLJPO-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.11
Rot. Bonds7

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

2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3334404) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3334404
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C26H28N2O4S/c1-17(2)15-32-25(30)23-18(3)27-26-28(22(29)13-14-33-26)24(23)20-9-11-21(12-10-20)31-16-19-7-5-4-6-8-19/h4-12,17,24H,13-16H2,1-3H3
InChIKeyQYUFYALWLDLJPO-UHFFFAOYSA-N
XLogP5.11
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
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
8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 2237723
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
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
methyl 3-amino-5-[4-(benzyloxy)phenyl]-2-cyano-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4663258
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3334404) is 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)N2C(=O)CCSC2=N1.
What is the InChIKey of 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is QYUFYALWLDLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-17(2)15-32-25(30)23-18(3)27-26-28(22(29)13-14-33-26)24(23)20-9-11-21(12-10-20)31-16-19-7-5-4-6-8-19/h4-12,17,24H,13-16H2,1-3H3.
What are the key properties of 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 8-methyl-4-oxo-6-(4-phenylmethoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).