5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene

C14H13FN2O2 — CID 142838776

IUPAC5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene
SMILESC#Cc1cncnc1.COc1ccc(F)cc1OC
InChIInChI=1S/C8H9FO2.C6H4N2/c1-10-7-4-3-6(9)5-8(7)11-2;1-2-6-3-7-5-8-4-6/h3-5H,1-2H3;1,3-5H
InChIKeyZMXFDOTWFLBBBX-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.30
Rot. Bonds2

About 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene

5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene (PubChem CID 142838776) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene.

Molecular Properties

Compound Name5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene
PubChem CID142838776
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene
SMILESC#Cc1cncnc1.COc1ccc(F)cc1OC
InChIInChI=1S/C8H9FO2.C6H4N2/c1-10-7-4-3-6(9)5-8(7)11-2;1-2-6-3-7-5-8-4-6/h3-5H,1-2H3;1,3-5H
InChIKeyZMXFDOTWFLBBBX-UHFFFAOYSA-N
XLogP2.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.30
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 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene?
The IUPAC name of 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene (CID 142838776) is 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene.
What is the SMILES notation for 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene?
The canonical SMILES for 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene is C#Cc1cncnc1.COc1ccc(F)cc1OC.
What is the InChIKey of 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene?
The InChIKey is ZMXFDOTWFLBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2.C6H4N2/c1-10-7-4-3-6(9)5-8(7)11-2;1-2-6-3-7-5-8-4-6/h3-5H,1-2H3;1,3-5H.
What are the key properties of 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene?
5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene has a molecular weight of 260.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylpyrimidine;4-fluoro-1,2-dimethoxybenzene is sourced from PubChem (CID 142838776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).