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

C12H17N3O4S — CID 43350693

IUPAC4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-6(2)13-8(16)5-20-10-9(11(17)18)7(3)14-12(19)15-10/h6H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyZNCHZYWDJHUCBY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.78
Rot. Bonds6

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

4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350693) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350693
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-6(2)13-8(16)5-20-10-9(11(17)18)7(3)14-12(19)15-10/h6H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyZNCHZYWDJHUCBY-UHFFFAOYSA-N
XLogP0.78
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291
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 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839164
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
methyl 4-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839401
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169268
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169269

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350693) is 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCC(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ZNCHZYWDJHUCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-6(2)13-8(16)5-20-10-9(11(17)18)7(3)14-12(19)15-10/h6H,4-5H2,1-3H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).