4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C10H8BrN3O3S — CID 66308737

IUPAC4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ncn(Cc2csc(C(=O)O)n2)c(=O)c1Br
InChIInChI=1S/C10H8BrN3O3S/c1-5-7(11)9(15)14(4-12-5)2-6-3-18-8(13-6)10(16)17/h3-4H,2H2,1H3,(H,16,17)
InChIKeyDGENPTRKMNYLDG-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.52
Rot. Bonds3

About 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 66308737) has the molecular formula C10H8BrN3O3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID66308737
Molecular FormulaC10H8BrN3O3S
Molecular Weight330.16 g/mol
Exact Mass328.95
IUPAC Name4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ncn(Cc2csc(C(=O)O)n2)c(=O)c1Br
InChIInChI=1S/C10H8BrN3O3S/c1-5-7(11)9(15)14(4-12-5)2-6-3-18-8(13-6)10(16)17/h3-4H,2H2,1H3,(H,16,17)
InChIKeyDGENPTRKMNYLDG-UHFFFAOYSA-N
XLogP1.52
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-methyl-2-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63205980
4-[(2-oxo-1,3-thiazol-3-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63312694
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
CID 66308953
5-bromo-6-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-one
CID 66310447
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66309812
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-ethyl-N-methylacetamide
CID 66308123
3-[(4-amino-2-pyridinyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79250886
3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341564
4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62047233
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 66308737) is 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is Cc1ncn(Cc2csc(C(=O)O)n2)c(=O)c1Br.
What is the InChIKey of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is DGENPTRKMNYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3S/c1-5-7(11)9(15)14(4-12-5)2-6-3-18-8(13-6)10(16)17/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 330.16 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 66308737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).