6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H19N3O4S — CID 43169952

IUPAC6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NC(C)C(C)C)c1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-6(2)7(3)14-9(17)5-21-11-10(12(18)19)8(4)15-13(20)16-11/h6-7H,5H2,1-4H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyPOTOBVIVYKIMPB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.03
Rot. Bonds6

About 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169952) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169952
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)NC(C)C(C)C)c1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-6(2)7(3)14-9(17)5-21-11-10(12(18)19)8(4)15-13(20)16-11/h6-7H,5H2,1-4H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyPOTOBVIVYKIMPB-UHFFFAOYSA-N
XLogP1.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
methyl 6-methyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839084
methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839087
methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839152
methyl 6-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839167
methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839173
methyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839175
6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169267
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169269
6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270
6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
6-methyl-2-oxo-4-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169952) is 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)NC(C)C(C)C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is POTOBVIVYKIMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-6(2)7(3)14-9(17)5-21-11-10(12(18)19)8(4)15-13(20)16-11/h6-7H,5H2,1-4H3,(H,14,17)(H,18,19)(H,15,16,20).
What are the key properties of 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).