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

C12H17N3O3S — CID 61408768

IUPAC5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CO
InChIInChI=1S/C12H17N3O3S/c1-7-9(10(19-2)14-12(18)13-7)11(17)15-5-3-4-8(15)6-16/h8,16H,3-6H2,1-2H3,(H,13,14,18)
InChIKeyAIVRKBIBFCCHCV-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.40
Rot. Bonds3

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

5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 61408768) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID61408768
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CO
InChIInChI=1S/C12H17N3O3S/c1-7-9(10(19-2)14-12(18)13-7)11(17)15-5-3-4-8(15)6-16/h8,16H,3-6H2,1-2H3,(H,13,14,18)
InChIKeyAIVRKBIBFCCHCV-UHFFFAOYSA-N
XLogP0.40
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 61408768) is 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is AIVRKBIBFCCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-9(10(19-2)14-12(18)13-7)11(17)15-5-3-4-8(15)6-16/h8,16H,3-6H2,1-2H3,(H,13,14,18).
What are the key properties of 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 283.35 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 61408768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).