7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C21H19BrN4O4S2 — CID 135406193

IUPAC7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESO=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2
InChIInChI=1S/C21H19BrN4O4S2/c22-12-5-3-11(4-6-12)13(14-16(27)23-20-25(18(14)29)7-1-9-31-20)15-17(28)24-21-26(19(15)30)8-2-10-32-21/h3-6,13,27-28H,1-2,7-10H2
InChIKeyDABLXYJWGJFYIK-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.15
Rot. Bonds3

About 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 135406193) has the molecular formula C21H19BrN4O4S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID135406193
Molecular FormulaC21H19BrN4O4S2
Molecular Weight535.45 g/mol
Exact Mass534.00
IUPAC Name7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESO=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2
InChIInChI=1S/C21H19BrN4O4S2/c22-12-5-3-11(4-6-12)13(14-16(27)23-20-25(18(14)29)7-1-9-31-20)15-17(28)24-21-26(19(15)30)8-2-10-32-21/h3-6,13,27-28H,1-2,7-10H2
InChIKeyDABLXYJWGJFYIK-UHFFFAOYSA-N
XLogP3.15
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 135406193) is 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2.
What is the InChIKey of 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is DABLXYJWGJFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4S2/c22-12-5-3-11(4-6-12)13(14-16(27)23-20-25(18(14)29)7-1-9-31-20)15-17(28)24-21-26(19(15)30)8-2-10-32-21/h3-6,13,27-28H,1-2,7-10H2.
What are the key properties of 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 535.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)-(8-hydroxy-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 135406193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).