2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid

C9H7N3O4S — CID 79874679

IUPAC2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2cscn2)c(=O)[nH]c1=O
InChIInChI=1S/C9H7N3O4S/c13-7-6(8(14)15)2-12(9(16)11-7)1-5-3-17-4-10-5/h2-4H,1H2,(H,14,15)(H,11,13,16)
InChIKeyROLKIZPNVMCOHX-UHFFFAOYSA-N
MW253.24 g/mol
LogP-0.26
Rot. Bonds3

About 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid

2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 79874679) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID79874679
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(Cc2cscn2)c(=O)[nH]c1=O
InChIInChI=1S/C9H7N3O4S/c13-7-6(8(14)15)2-12(9(16)11-7)1-5-3-17-4-10-5/h2-4H,1H2,(H,14,15)(H,11,13,16)
InChIKeyROLKIZPNVMCOHX-UHFFFAOYSA-N
XLogP-0.26
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid (CID 79874679) is 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cn(Cc2cscn2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is ROLKIZPNVMCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-7-6(8(14)15)2-12(9(16)11-7)1-5-3-17-4-10-5/h2-4H,1H2,(H,14,15)(H,11,13,16).
What are the key properties of 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid?
2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).