2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine

C10H11FN2 — CID 118333410

IUPAC2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine
SMILESCC(C)(C)C#Cc1ncc(F)cn1
InChIInChI=1S/C10H11FN2/c1-10(2,3)5-4-9-12-6-8(11)7-13-9/h6-7H,1-3H3
InChIKeyWIPYFSHDSFEJPN-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.01
Rot. Bonds

About 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine

2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine (PubChem CID 118333410) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine
PubChem CID118333410
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine
SMILESCC(C)(C)C#Cc1ncc(F)cn1
InChIInChI=1S/C10H11FN2/c1-10(2,3)5-4-9-12-6-8(11)7-13-9/h6-7H,1-3H3
InChIKeyWIPYFSHDSFEJPN-UHFFFAOYSA-N
XLogP2.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine (CID 118333410) is 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine is CC(C)(C)C#Cc1ncc(F)cn1.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine?
The InChIKey is WIPYFSHDSFEJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-10(2,3)5-4-9-12-6-8(11)7-13-9/h6-7H,1-3H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine?
2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine has a molecular weight of 178.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-5-fluoropyrimidine is sourced from PubChem (CID 118333410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).