2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

C28H30FN5O — CID 18536613

IUPAC2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCC(C)(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C28H30FN5O/c1-28(2,3)20-6-10-23(11-7-20)35-27-31-17-14-24(33-27)26-25(19-4-8-21(29)9-5-19)32-18-34(26)22-12-15-30-16-13-22/h4-11,14,17-18,22,30H,12-13,15-16H2,1-3H3
InChIKeyILMZGRFZRBXPAP-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.16
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 18536613) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
PubChem CID18536613
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
SMILESCC(C)(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C28H30FN5O/c1-28(2,3)20-6-10-23(11-7-20)35-27-31-17-14-24(33-27)26-25(19-4-8-21(29)9-5-19)32-18-34(26)22-12-15-30-16-13-22/h4-11,14,17-18,22,30H,12-13,15-16H2,1-3H3
InChIKeyILMZGRFZRBXPAP-UHFFFAOYSA-N
XLogP6.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The IUPAC name of 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 18536613) is 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The canonical SMILES for 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is CC(C)(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
The InChIKey is ILMZGRFZRBXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-28(2,3)20-6-10-23(11-7-20)35-27-31-17-14-24(33-27)26-25(19-4-8-21(29)9-5-19)32-18-34(26)22-12-15-30-16-13-22/h4-11,14,17-18,22,30H,12-13,15-16H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?
2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 471.58 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 18536613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).