2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one

C14H11N3O2S — CID 63814607

IUPAC2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2nc3ccccc3cc2CO)[nH]1
InChIInChI=1S/C14H11N3O2S/c18-8-10-7-9-3-1-2-4-11(9)16-13(10)20-14-15-6-5-12(19)17-14/h1-7,18H,8H2,(H,15,17,19)
InChIKeyMADBCWBFAZCPMH-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.96
Rot. Bonds3

About 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one

2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 63814607) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID63814607
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2nc3ccccc3cc2CO)[nH]1
InChIInChI=1S/C14H11N3O2S/c18-8-10-7-9-3-1-2-4-11(9)16-13(10)20-14-15-6-5-12(19)17-14/h1-7,18H,8H2,(H,15,17,19)
InChIKeyMADBCWBFAZCPMH-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 63814607) is 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(Sc2nc3ccccc3cc2CO)[nH]1.
What is the InChIKey of 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MADBCWBFAZCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-8-10-7-9-3-1-2-4-11(9)16-13(10)20-14-15-6-5-12(19)17-14/h1-7,18H,8H2,(H,15,17,19).
What are the key properties of 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one?
2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 285.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63814607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).