4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one

C8H11N3O2 — CID 136900945

IUPAC4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CC[C@H](O)C2)nc[nH]1
InChIInChI=1S/C8H11N3O2/c12-6-1-2-11(4-6)7-3-8(13)10-5-9-7/h3,5-6,12H,1-2,4H2,(H,9,10,13)/t6-/m0/s1
InChIKeyARIOFSAMCGTBRO-LURJTMIESA-N
MW181.19 g/mol
LogP-0.66
Rot. Bonds1

About 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one

4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136900945) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136900945
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CC[C@H](O)C2)nc[nH]1
InChIInChI=1S/C8H11N3O2/c12-6-1-2-11(4-6)7-3-8(13)10-5-9-7/h3,5-6,12H,1-2,4H2,(H,9,10,13)/t6-/m0/s1
InChIKeyARIOFSAMCGTBRO-LURJTMIESA-N
XLogP-0.66
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136900945) is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one is O=c1cc(N2CC[C@H](O)C2)nc[nH]1.
What is the InChIKey of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ARIOFSAMCGTBRO-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O2/c12-6-1-2-11(4-6)7-3-8(13)10-5-9-7/h3,5-6,12H,1-2,4H2,(H,9,10,13)/t6-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 181.19 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136900945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).