4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine

C21H18FN5O2 — CID 10222044

IUPAC4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C21H18FN5O2/c1-2-28-14-27-20(19(25-26-27)15-8-10-16(22)11-9-15)18-12-13-23-21(24-18)29-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3
InChIKeyHGGZEKIWLQHYRC-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.33
Rot. Bonds7

About 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine

4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine (PubChem CID 10222044) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine.

Molecular Properties

Compound Name4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
PubChem CID10222044
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
SMILESCCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
InChIInChI=1S/C21H18FN5O2/c1-2-28-14-27-20(19(25-26-27)15-8-10-16(22)11-9-15)18-12-13-23-21(24-18)29-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3
InChIKeyHGGZEKIWLQHYRC-UHFFFAOYSA-N
XLogP4.33
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-Fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CID 9931156
2,4-Disubstituted Pyrimidine 2g
CID 5329420
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-(4-tert-Butyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536613
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyrimidine
CID 134179385
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
CID 162396660
2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
CID 162396661

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine?
The IUPAC name of 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine (CID 10222044) is 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine.
What is the SMILES notation for 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine?
The canonical SMILES for 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine is CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1.
What is the InChIKey of 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine?
The InChIKey is HGGZEKIWLQHYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-2-28-14-27-20(19(25-26-27)15-8-10-16(22)11-9-15)18-12-13-23-21(24-18)29-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3.
What are the key properties of 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine?
4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine has a molecular weight of 391.41 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine is sourced from PubChem (CID 10222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).