3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C12H12BrN3O3S — CID 60784808

IUPAC3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2ncc(Br)s2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H12BrN3O3S/c1-6-8(3-4-10(17)18)7(2)16(11(19)15-6)12-14-5-9(13)20-12/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyYXCGQXGYGCFENC-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.09
Rot. Bonds4

About 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 60784808) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID60784808
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2ncc(Br)s2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H12BrN3O3S/c1-6-8(3-4-10(17)18)7(2)16(11(19)15-6)12-14-5-9(13)20-12/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyYXCGQXGYGCFENC-UHFFFAOYSA-N
XLogP2.09
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 60784808) is 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(-c2ncc(Br)s2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is YXCGQXGYGCFENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-6-8(3-4-10(17)18)7(2)16(11(19)15-6)12-14-5-9(13)20-12/h5H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 358.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 60784808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).