5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

C13H19N3O3S — CID 102785360

IUPAC5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H19N3O3S/c1-7-4-5-16(9(7)6-17)12(18)10-8(2)14-13(19)15-11(10)20-3/h7,9,17H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyYEFLRGYLQLLTBF-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.64
Rot. Bonds3

About 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 102785360) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID102785360
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H19N3O3S/c1-7-4-5-16(9(7)6-17)12(18)10-8(2)14-13(19)15-11(10)20-3/h7,9,17H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyYEFLRGYLQLLTBF-UHFFFAOYSA-N
XLogP0.64
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperazine-2,6-dione
CID 66062538
methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623812
(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]-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136880715
5-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102784992
5-[3-(2-hydroxyethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 62356084
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
CID 64603185
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 43355902
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 102785588
6-methyl-N-[(1R,2R)-2-methylcyclohexyl]-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 97001875
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 102738272
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 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 102785360) is 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C)C1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is YEFLRGYLQLLTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-7-4-5-16(9(7)6-17)12(18)10-8(2)14-13(19)15-11(10)20-3/h7,9,17H,4-6H2,1-3H3,(H,14,15,19).
What are the key properties of 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 102785360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).