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

C26H26FN5O — CID 18536630

IUPAC2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
InChIInChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3
InChIKeyYJNZNIAEANFDMJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.48
Rot. Bonds5

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

2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 18536630) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID18536630
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
InChIInChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3
InChIKeyYJNZNIAEANFDMJ-UHFFFAOYSA-N
XLogP5.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 18536630) is 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is YJNZNIAEANFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 443.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 18536630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).