6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

C12H17N3O3S — CID 43350638

IUPAC6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2CCCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-9(11(16)17)10(14-12(18)13-8)19-7-6-15-4-2-3-5-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyKEWDCDGWIVEYHW-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.96
Rot. Bonds5

About 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350638) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID43350638
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2CCCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-9(11(16)17)10(14-12(18)13-8)19-7-6-15-4-2-3-5-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyKEWDCDGWIVEYHW-UHFFFAOYSA-N
XLogP0.96
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585624
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
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
6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43169275
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169291
4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169294
4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169296
6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169940

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 43350638) is 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCN2CCCC2)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KEWDCDGWIVEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-9(11(16)17)10(14-12(18)13-8)19-7-6-15-4-2-3-5-15/h2-7H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).