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

C14H21N3O3S — CID 62468266

IUPAC5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CCCO
InChIInChI=1S/C14H21N3O3S/c1-9-11(12(21-2)16-14(20)15-9)13(19)17-7-3-5-10(17)6-4-8-18/h10,18H,3-8H2,1-2H3,(H,15,16,20)
InChIKeyQPBZLBNVAADUAI-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.18
Rot. Bonds5

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

5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 62468266) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID62468266
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CCCO
InChIInChI=1S/C14H21N3O3S/c1-9-11(12(21-2)16-14(20)15-9)13(19)17-7-3-5-10(17)6-4-8-18/h10,18H,3-8H2,1-2H3,(H,15,16,20)
InChIKeyQPBZLBNVAADUAI-UHFFFAOYSA-N
XLogP1.18
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 62468266) is 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC1CCCO.
What is the InChIKey of 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is QPBZLBNVAADUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-11(12(21-2)16-14(20)15-9)13(19)17-7-3-5-10(17)6-4-8-18/h10,18H,3-8H2,1-2H3,(H,15,16,20).
What are the key properties of 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 311.41 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 62468266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).