4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C11H14N4O4S — CID 43514403

IUPAC4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(=O)NC(N)=O)n1
InChIInChI=1S/C11H14N4O4S/c1-3-6-13-5(2)8(10(17)18)9(14-6)20-4-7(16)15-11(12)19/h3-4H2,1-2H3,(H,17,18)(H3,12,15,16,19)
InChIKeyJSUOPKXNXPZPRN-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.33
Rot. Bonds5

About 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514403) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514403
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCC(=O)NC(N)=O)n1
InChIInChI=1S/C11H14N4O4S/c1-3-6-13-5(2)8(10(17)18)9(14-6)20-4-7(16)15-11(12)19/h3-4H2,1-2H3,(H,17,18)(H3,12,15,16,19)
InChIKeyJSUOPKXNXPZPRN-UHFFFAOYSA-N
XLogP0.33
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[3-(ethylamino)-3-oxopropyl]sulfanyl-6-methylpyrimidine-5-carboxylic acid
CID 62325820
4-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514289
2-ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
2-ethyl-4-methyl-6-octylsulfanylpyrimidine-5-carboxylic acid
CID 43514325
4-(2-butoxyethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 61483132
4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43352647
2-ethyl-4-methyl-6-[(1-methylpyrazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514339
2-(5-acetyl-2-ethyl-6-methylpyrimidin-4-yl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 25475983
4-(3-ethoxy-2-hydroxypropyl)sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 63932512
4-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 43514319
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 43514403) is 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCC(=O)NC(N)=O)n1.
What is the InChIKey of 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is JSUOPKXNXPZPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-6-13-5(2)8(10(17)18)9(14-6)20-4-7(16)15-11(12)19/h3-4H2,1-2H3,(H,17,18)(H3,12,15,16,19).
What are the key properties of 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).