4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

C10H15N3O3 — CID 136706911

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2cc(=O)[nH]cn2)CC1OC
InChIInChI=1S/C10H15N3O3/c1-15-7-4-13(5-8(7)16-2)9-3-10(14)12-6-11-9/h3,6-8H,4-5H2,1-2H3,(H,11,12,14)
InChIKeyMYHOOBIPYKPSJC-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.38
Rot. Bonds3

About 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136706911) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136706911
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CN(c2cc(=O)[nH]cn2)CC1OC
InChIInChI=1S/C10H15N3O3/c1-15-7-4-13(5-8(7)16-2)9-3-10(14)12-6-11-9/h3,6-8H,4-5H2,1-2H3,(H,11,12,14)
InChIKeyMYHOOBIPYKPSJC-UHFFFAOYSA-N
XLogP-0.38
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136706911) is 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is COC1CN(c2cc(=O)[nH]cn2)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is MYHOOBIPYKPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-15-7-4-13(5-8(7)16-2)9-3-10(14)12-6-11-9/h3,6-8H,4-5H2,1-2H3,(H,11,12,14).
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 225.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).