1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one

C13H15N3O2 — CID 87401664

IUPAC1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
SMILESC#Cc1ccnc(N2CC(C)(C)C(OC)C2=O)n1
InChIInChI=1S/C13H15N3O2/c1-5-9-6-7-14-12(15-9)16-8-13(2,3)10(18-4)11(16)17/h1,6-7,10H,8H2,2-4H3
InChIKeyNKJVTTGLFGONTA-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.85
Rot. Bonds2

About 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one

1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one (PubChem CID 87401664) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
PubChem CID87401664
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one
SMILESC#Cc1ccnc(N2CC(C)(C)C(OC)C2=O)n1
InChIInChI=1S/C13H15N3O2/c1-5-9-6-7-14-12(15-9)16-8-13(2,3)10(18-4)11(16)17/h1,6-7,10H,8H2,2-4H3
InChIKeyNKJVTTGLFGONTA-UHFFFAOYSA-N
XLogP0.85
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one (CID 87401664) is 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one is C#Cc1ccnc(N2CC(C)(C)C(OC)C2=O)n1.
What is the InChIKey of 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
The InChIKey is NKJVTTGLFGONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-5-9-6-7-14-12(15-9)16-8-13(2,3)10(18-4)11(16)17/h1,6-7,10H,8H2,2-4H3.
What are the key properties of 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one?
1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one has a molecular weight of 245.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylpyrimidin-2-yl)-3-methoxy-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 87401664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).