2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine

C25H25FN6O — CID 155352430

IUPAC2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C25H25FN6O/c1-16-13-17(2)15-21(14-16)33-25-28-12-9-22(29-25)24-23(18-3-5-19(26)6-4-18)30-31-32(24)20-7-10-27-11-8-20/h3-6,9,12-15,20,27H,7-8,10-11H2,1-2H3
InChIKeyREMWDXIRFCSNPZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.87
Rot. Bonds5

About 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine

2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine (PubChem CID 155352430) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine
PubChem CID155352430
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C25H25FN6O/c1-16-13-17(2)15-21(14-16)33-25-28-12-9-22(29-25)24-23(18-3-5-19(26)6-4-18)30-31-32(24)20-7-10-27-11-8-20/h3-6,9,12-15,20,27H,7-8,10-11H2,1-2H3
InChIKeyREMWDXIRFCSNPZ-UHFFFAOYSA-N
XLogP4.87
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
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
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-(4-Chloro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536627
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402938
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
2-(2-(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-yloxy)phenyl)acetamide
CID 53239985

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine?
The IUPAC name of 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine (CID 155352430) is 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine?
The InChIKey is REMWDXIRFCSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-13-17(2)15-21(14-16)33-25-28-12-9-22(29-25)24-23(18-3-5-19(26)6-4-18)30-31-32(24)20-7-10-27-11-8-20/h3-6,9,12-15,20,27H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine?
2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine has a molecular weight of 444.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidine is sourced from PubChem (CID 155352430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).