2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine

C17H15FN4 — CID 141426056

IUPAC2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine
SMILESCC1(C)CN=C(c2ncc(C#Cc3cccc(F)c3)cn2)N1
InChIInChI=1S/C17H15FN4/c1-17(2)11-21-16(22-17)15-19-9-13(10-20-15)7-6-12-4-3-5-14(18)8-12/h3-5,8-10H,11H2,1-2H3,(H,21,22)
InChIKeyXYMLGXANYARMEI-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.14
Rot. Bonds1

About 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine

2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine (PubChem CID 141426056) has the molecular formula C17H15FN4 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine
PubChem CID141426056
Molecular FormulaC17H15FN4
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Name2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine
SMILESCC1(C)CN=C(c2ncc(C#Cc3cccc(F)c3)cn2)N1
InChIInChI=1S/C17H15FN4/c1-17(2)11-21-16(22-17)15-19-9-13(10-20-15)7-6-12-4-3-5-14(18)8-12/h3-5,8-10H,11H2,1-2H3,(H,21,22)
InChIKeyXYMLGXANYARMEI-UHFFFAOYSA-N
XLogP2.14
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
CID 67509946
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
CID 159781821
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 70925537
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 159560740
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
2-(4,4-dimethyl-1,3-diazinan-1-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrazine
CID 141314287
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
CID 71062604
N-cyclopropyl-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 71618817
5-[2-(3-fluorophenyl)ethynyl]-2-[(1S,3S)-3-methylcyclopentyl]pyridine
CID 70979688
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
2-[2-(3-fluorophenyl)ethynyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 134376283
tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
CID 57298260

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine?
The IUPAC name of 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine (CID 141426056) is 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine.
What is the SMILES notation for 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine?
The canonical SMILES for 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine is CC1(C)CN=C(c2ncc(C#Cc3cccc(F)c3)cn2)N1.
What is the InChIKey of 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine?
The InChIKey is XYMLGXANYARMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4/c1-17(2)11-21-16(22-17)15-19-9-13(10-20-15)7-6-12-4-3-5-14(18)8-12/h3-5,8-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine?
2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine has a molecular weight of 294.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine is sourced from PubChem (CID 141426056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).