7-[(3-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 135488446

IUPAC7-[(3-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(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2
InChIInChI=1S/C21H19BrN4O4S2/c22-12-5-1-4-11(10-12)13(14-16(27)23-20-25(18(14)29)6-2-8-31-20)15-17(28)24-21-26(19(15)30)7-3-9-32-21/h1,4-5,10,13,27-28H,2-3,6-9H2
InChIKeyJVCBHUSSUUAFJS-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.15
Rot. Bonds3

About 7-[(3-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-[(3-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 135488446) has the molecular formula C21H19BrN4O4S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 7-[(3-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-[(3-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 CID135488446
Molecular FormulaC21H19BrN4O4S2
Molecular Weight535.45 g/mol
Exact Mass534.00
IUPAC Name7-[(3-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(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2
InChIInChI=1S/C21H19BrN4O4S2/c22-12-5-1-4-11(10-12)13(14-16(27)23-20-25(18(14)29)6-2-8-31-20)15-17(28)24-21-26(19(15)30)7-3-9-32-21/h1,4-5,10,13,27-28H,2-3,6-9H2
InChIKeyJVCBHUSSUUAFJS-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

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Related Compounds

6,6'-((4-bromophenyl)methylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135443942
7-[(4-bromophenyl)-(6-hydroxy-8-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-6-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-8-one
CID 135406193
7,7'-((4-fluorophenyl)methylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135450330
7,7'-(phenylmethylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135427821
7,7'-((2-fluorophenyl)methylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135420532
6,6'-((3-bromophenyl)methylene)bis(7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one)
CID 135408192
7-phenyl-3,4,11,12-tetrahydro-2H,6H,7H,8H,10H-[1,3]thiazino[3''',2''':1'',2'']pyrimido[5'',4'':5',6']pyrano[2',3':4,5]pyrimido[2,1-b][1,3]thiazine-6,8-dione (non-preferred name)
CID 3733316
7,7'-(naphthalen-1-ylmethylene)bis(8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one)
CID 135492050
8-hydroxy-7-[(8-hydroxy-6-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-7-yl)(4-methylphenyl)methyl]-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 136187158

Frequently Asked Questions

What is the IUPAC name of 7-[(3-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-[(3-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 135488446) is 7-[(3-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-[(3-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-[(3-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(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2.
What is the InChIKey of 7-[(3-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 JVCBHUSSUUAFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4S2/c22-12-5-1-4-11(10-12)13(14-16(27)23-20-25(18(14)29)6-2-8-31-20)15-17(28)24-21-26(19(15)30)7-3-9-32-21/h1,4-5,10,13,27-28H,2-3,6-9H2.
What are the key properties of 7-[(3-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-[(3-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-[(3-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 135488446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).