2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine

C12H13F2N3 — CID 169266309

IUPAC2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine
SMILESC#Cc1cc(C)nc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C12H13F2N3/c1-3-10-6-8(2)15-12(16-10)17-5-4-9(7-17)11(13)14/h1,6,9,11H,4-5,7H2,2H3
InChIKeyOPIARSCJJVIRQM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.86
Rot. Bonds2

About 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine

2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine (PubChem CID 169266309) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine
PubChem CID169266309
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine
SMILESC#Cc1cc(C)nc(N2CCC(C(F)F)C2)n1
InChIInChI=1S/C12H13F2N3/c1-3-10-6-8(2)15-12(16-10)17-5-4-9(7-17)11(13)14/h1,6,9,11H,4-5,7H2,2H3
InChIKeyOPIARSCJJVIRQM-UHFFFAOYSA-N
XLogP1.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine?
The IUPAC name of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine (CID 169266309) is 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine.
What is the SMILES notation for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine?
The canonical SMILES for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine is C#Cc1cc(C)nc(N2CCC(C(F)F)C2)n1.
What is the InChIKey of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine?
The InChIKey is OPIARSCJJVIRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-3-10-6-8(2)15-12(16-10)17-5-4-9(7-17)11(13)14/h1,6,9,11H,4-5,7H2,2H3.
What are the key properties of 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine?
2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine has a molecular weight of 237.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)pyrrolidin-1-yl]-4-ethynyl-6-methylpyrimidine is sourced from PubChem (CID 169266309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).