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

C21H25N3O5S — CID 3300911

IUPAC2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCC(N)=O)cc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C21H25N3O5S/c1-12(2)10-29-20(27)18-13(3)23-21-24(17(26)8-9-30-21)19(18)14-4-6-15(7-5-14)28-11-16(22)25/h4-7,12,19H,8-11H2,1-3H3,(H2,22,25)
InChIKeyRWKRYMAVSRXPGK-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.40
Rot. Bonds7

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

2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3300911) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3300911
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCC(N)=O)cc2)N2C(=O)CCSC2=N1
InChIInChI=1S/C21H25N3O5S/c1-12(2)10-29-20(27)18-13(3)23-21-24(17(26)8-9-30-21)19(18)14-4-6-15(7-5-14)28-11-16(22)25/h4-7,12,19H,8-11H2,1-3H3,(H2,22,25)
InChIKeyRWKRYMAVSRXPGK-UHFFFAOYSA-N
XLogP2.40
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3300911) is 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-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-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(OCC(N)=O)cc2)N2C(=O)CCSC2=N1.
What is the InChIKey of 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is RWKRYMAVSRXPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-12(2)10-29-20(27)18-13(3)23-21-24(17(26)8-9-30-21)19(18)14-4-6-15(7-5-14)28-11-16(22)25/h4-7,12,19H,8-11H2,1-3H3,(H2,22,25).
What are the key properties of 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3300911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).