4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C8H9N3O4S — CID 43169295

IUPAC4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(N)=O)c1C(=O)O
InChIInChI=1S/C8H9N3O4S/c1-3-5(7(13)14)6(11-8(15)10-3)16-2-4(9)12/h2H2,1H3,(H2,9,12)(H,13,14)(H,10,11,15)
InChIKeyNIFCTQUTZKCDPY-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.65
Rot. Bonds4

About 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169295) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169295
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(N)=O)c1C(=O)O
InChIInChI=1S/C8H9N3O4S/c1-3-5(7(13)14)6(11-8(15)10-3)16-2-4(9)12/h2H2,1H3,(H2,9,12)(H,13,14)(H,10,11,15)
InChIKeyNIFCTQUTZKCDPY-UHFFFAOYSA-N
XLogP-0.65
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169264
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169295) is 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(N)=O)c1C(=O)O.
What is the InChIKey of 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NIFCTQUTZKCDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c1-3-5(7(13)14)6(11-8(15)10-3)16-2-4(9)12/h2H2,1H3,(H2,9,12)(H,13,14)(H,10,11,15).
What are the key properties of 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).