4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine

C28H22F2N8OS — CID 160935002

IUPAC4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine
SMILESCOc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1.CSc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1
InChIInChI=1S/C14H11FN4O.C14H11FN4S/c2*1-20-14-16-7-6-11(19-14)13-12(17-8-18-13)9-2-4-10(15)5-3-9/h2*2-8H,1H3,(H,17,18)
InChIKeySTTMHJWHJZFAGX-UHFFFAOYSA-N
MW556.60 g/mol
LogP6.08
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine

4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine (PubChem CID 160935002) has the molecular formula C28H22F2N8OS and a molecular weight of 556.60 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine
PubChem CID160935002
Molecular FormulaC28H22F2N8OS
Molecular Weight556.60 g/mol
Exact Mass556.16
IUPAC Name4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine
SMILESCOc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1.CSc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1
InChIInChI=1S/C14H11FN4O.C14H11FN4S/c2*1-20-14-16-7-6-11(19-14)13-12(17-8-18-13)9-2-4-10(15)5-3-9/h2*2-8H,1H3,(H,17,18)
InChIKeySTTMHJWHJZFAGX-UHFFFAOYSA-N
XLogP6.08
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-fluorophenyl)-N-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 143376838
7-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[1,5-a]pyridine
CID 11690784
4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine
CID 59068560
2-chloro-4-(4-methoxyphenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazole
CID 15603902
4-(4-methoxyphenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 15603563
2-[[4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]acetamide
CID 141007831
ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine
CID 90715580
2-methoxy-4-(6-methylnaphthalen-2-yl)pyrimidine
CID 116903843
5-(2-methoxypyrimidin-4-yl)-1,3-dihydrobenzimidazol-2-one
CID 116903807
4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
CID 50899517
[(5R)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyloxidanium
CID 163454897
3-chloro-6-[3-(4-fluorophenyl)-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]pyridazine
CID 23080608

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine (CID 160935002) is 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine is COc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1.CSc1nccc(-c2[nH]cnc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine?
The InChIKey is STTMHJWHJZFAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O.C14H11FN4S/c2*1-20-14-16-7-6-11(19-14)13-12(17-8-18-13)9-2-4-10(15)5-3-9/h2*2-8H,1H3,(H,17,18).
What are the key properties of 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine?
4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine has a molecular weight of 556.60 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 160935002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).