5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine

C18H11F2N3 — CID 137373694

IUPAC5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine
SMILESFC(F)c1cccc(C#Cc2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C18H11F2N3/c19-18(20)17-6-2-5-16(23-17)8-7-13-3-1-4-14(9-13)15-10-21-12-22-11-15/h1-6,9-12,18H
InChIKeyADSURGAWPRGAJF-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.88
Rot. Bonds2

About 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine

5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine (PubChem CID 137373694) has the molecular formula C18H11F2N3 and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine
PubChem CID137373694
Molecular FormulaC18H11F2N3
Molecular Weight307.30 g/mol
Exact Mass307.09
IUPAC Name5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine
SMILESFC(F)c1cccc(C#Cc2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C18H11F2N3/c19-18(20)17-6-2-5-16(23-17)8-7-13-3-1-4-14(9-13)15-10-21-12-22-11-15/h1-6,9-12,18H
InChIKeyADSURGAWPRGAJF-UHFFFAOYSA-N
XLogP3.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.88
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 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine?
The IUPAC name of 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine (CID 137373694) is 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine.
What is the SMILES notation for 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine?
The canonical SMILES for 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine is FC(F)c1cccc(C#Cc2cccc(-c3cncnc3)c2)n1.
What is the InChIKey of 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine?
The InChIKey is ADSURGAWPRGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3/c19-18(20)17-6-2-5-16(23-17)8-7-13-3-1-4-14(9-13)15-10-21-12-22-11-15/h1-6,9-12,18H.
What are the key properties of 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine?
5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine has a molecular weight of 307.30 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[6-(difluoromethyl)-2-pyridinyl]ethynyl]phenyl]pyrimidine is sourced from PubChem (CID 137373694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).