methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate

C13H17N3O4S — CID 43623812

IUPACmethyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-3)15-13(19)14-7)11(17)16-6-4-5-8(16)12(18)20-2/h8H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyDPSWYMUGRRLUPN-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.58
Rot. Bonds3

About methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 43623812) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID43623812
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-3)15-13(19)14-7)11(17)16-6-4-5-8(16)12(18)20-2/h8H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyDPSWYMUGRRLUPN-UHFFFAOYSA-N
XLogP0.58
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
CID 66264823
5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 102785360
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 43355902
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623810
(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136834
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-2-carboxylate
CID 115535693
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280081
methyl 1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-2-carboxylate
CID 115535701
methyl 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
CID 115280024
methyl (2S)-1-(2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95142697
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812471

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate (CID 43623812) is methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1c(SC)nc(=O)[nH]c1C.
What is the InChIKey of methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is DPSWYMUGRRLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9(10(21-3)15-13(19)14-7)11(17)16-6-4-5-8(16)12(18)20-2/h8H,4-6H2,1-3H3,(H,14,15,19).
What are the key properties of methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43623812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).