2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine

C17H17FN2 — CID 129037341

IUPAC2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
SMILESC#Cc1ccc(-c2ncc(CCCCC)cn2)cc1F
InChIInChI=1S/C17H17FN2/c1-3-5-6-7-13-11-19-17(20-12-13)15-9-8-14(4-2)16(18)10-15/h2,8-12H,3,5-7H2,1H3
InChIKeyLIKIYTNRDVPMBR-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine

2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine (PubChem CID 129037341) has the molecular formula C17H17FN2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine.

Molecular Properties

Compound Name2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
PubChem CID129037341
Molecular FormulaC17H17FN2
Molecular Weight268.33 g/mol
Exact Mass268.14
IUPAC Name2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
SMILESC#Cc1ccc(-c2ncc(CCCCC)cn2)cc1F
InChIInChI=1S/C17H17FN2/c1-3-5-6-7-13-11-19-17(20-12-13)15-9-8-14(4-2)16(18)10-15/h2,8-12H,3,5-7H2,1H3
InChIKeyLIKIYTNRDVPMBR-UHFFFAOYSA-N
XLogP4.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine?
The IUPAC name of 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine (CID 129037341) is 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine.
What is the SMILES notation for 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine?
The canonical SMILES for 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine is C#Cc1ccc(-c2ncc(CCCCC)cn2)cc1F.
What is the InChIKey of 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine?
The InChIKey is LIKIYTNRDVPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-3-5-6-7-13-11-19-17(20-12-13)15-9-8-14(4-2)16(18)10-15/h2,8-12H,3,5-7H2,1H3.
What are the key properties of 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine?
2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine has a molecular weight of 268.33 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine is sourced from PubChem (CID 129037341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).