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

C29H30N4O4S — CID 7045953

IUPACmethyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1C
InChIInChI=1S/C29H30N4O4S/c1-5-14-37-23-12-11-20(16-18(23)2)26-22(17-32(31-26)21-9-7-6-8-10-21)27-25(28(35)36-4)19(3)30-29-33(27)24(34)13-15-38-29/h6-12,16-17,27H,5,13-15H2,1-4H3/t27-/m1/s1
InChIKeyLACCHHABXGRFNT-HHHXNRCGSA-N
MW530.65 g/mol
LogP5.46
Rot. Bonds7

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

methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 7045953) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID7045953
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Namemethyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1C
InChIInChI=1S/C29H30N4O4S/c1-5-14-37-23-12-11-20(16-18(23)2)26-22(17-32(31-26)21-9-7-6-8-10-21)27-25(28(35)36-4)19(3)30-29-33(27)24(34)13-15-38-29/h6-12,16-17,27H,5,13-15H2,1-4H3/t27-/m1/s1
InChIKeyLACCHHABXGRFNT-HHHXNRCGSA-N
XLogP5.46
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 6-(2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 44614913
methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40566675
ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
methyl 6-(2,3-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4058992
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-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5209533
methyl (6R)-6-(2,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7186500
diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5001123
methyl 8-methyl-6-(2-nitrophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5044418
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
methyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3282786
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

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 7045953) is methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1C.
What is the InChIKey of methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is LACCHHABXGRFNT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-5-14-37-23-12-11-20(16-18(23)2)26-22(17-32(31-26)21-9-7-6-8-10-21)27-25(28(35)36-4)19(3)30-29-33(27)24(34)13-15-38-29/h6-12,16-17,27H,5,13-15H2,1-4H3/t27-/m1/s1.
What are the key properties of methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 7045953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).