2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid

C9H9N3O4S — CID 107554116

IUPAC2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC2C=CS(=O)(=O)C2)n1
InChIInChI=1S/C9H9N3O4S/c13-8(14)7-1-3-10-9(12-7)11-6-2-4-17(15,16)5-6/h1-4,6H,5H2,(H,13,14)(H,10,11,12)
InChIKeyGZCQPOCWRUPDEH-UHFFFAOYSA-N
MW255.25 g/mol
LogP-0.10
Rot. Bonds3

About 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid (PubChem CID 107554116) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid
PubChem CID107554116
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC2C=CS(=O)(=O)C2)n1
InChIInChI=1S/C9H9N3O4S/c13-8(14)7-1-3-10-9(12-7)11-6-2-4-17(15,16)5-6/h1-4,6H,5H2,(H,13,14)(H,10,11,12)
InChIKeyGZCQPOCWRUPDEH-UHFFFAOYSA-N
XLogP-0.10
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-[(1-methylcyclopropyl)amino]pyrimidine-4-carboxylic acid
CID 107554402
2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid
CID 107554016
2-[(1-methylcyclopentyl)amino]pyrimidine-4-carboxylic acid
CID 107553435
2-(2,2-dimethylhydrazinyl)pyrimidine-4-carboxylic acid
CID 107554298
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)quinoline-4,7-diamine
CID 103001394
2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553329
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyrimidine-4-carboxylic acid
CID 107854803
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine
CID 106538963
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81437711

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid (CID 107554116) is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NC2C=CS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is GZCQPOCWRUPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c13-8(14)7-1-3-10-9(12-7)11-6-2-4-17(15,16)5-6/h1-4,6H,5H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid?
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).