4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one

C9H13N3O3 — CID 136900949

IUPAC4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CC[C@H](O)C2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-15-7-8(10-5-11-9(7)14)12-3-2-6(13)4-12/h5-6,13H,2-4H2,1H3,(H,10,11,14)/t6-/m0/s1
InChIKeyWGYZHAAPOITTPQ-LURJTMIESA-N
MW211.22 g/mol
LogP-0.65
Rot. Bonds2

About 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one

4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136900949) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136900949
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CC[C@H](O)C2)nc[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-15-7-8(10-5-11-9(7)14)12-3-2-6(13)4-12/h5-6,13H,2-4H2,1H3,(H,10,11,14)/t6-/m0/s1
InChIKeyWGYZHAAPOITTPQ-LURJTMIESA-N
XLogP-0.65
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136849681
5-methoxy-4-(2-pyrrolidin-1-ylethoxy)-1H-pyrimidin-6-one
CID 103241428
5-methoxy-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586320
4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689234
4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689235
5-methoxy-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706904
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
4-(3,4-dihydroxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136766526
4-(4-hydroxybutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136772465
4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781034
4-[(3S)-3-hydroxypiperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136811793
4-[cyclobutyl(3-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136827303

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one (CID 136900949) is 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one is COc1c(N2CC[C@H](O)C2)nc[nH]c1=O.
What is the InChIKey of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WGYZHAAPOITTPQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O3/c1-15-7-8(10-5-11-9(7)14)12-3-2-6(13)4-12/h5-6,13H,2-4H2,1H3,(H,10,11,14)/t6-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one?
4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 211.22 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136900949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).