5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine

C23H26N4O2 — CID 154818731

IUPAC5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1ncc(-c2nccn2C2CCOC3(CCOCC3)C2)cn1
InChIInChI=1S/C23H26N4O2/c1-17-4-2-3-5-20(17)21-25-15-18(16-26-21)22-24-9-10-27(22)19-6-11-29-23(14-19)7-12-28-13-8-23/h2-5,9-10,15-16,19H,6-8,11-14H2,1H3
InChIKeyZBKNNGUETHKQOX-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.22
Rot. Bonds3

About 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine

5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine (PubChem CID 154818731) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine
PubChem CID154818731
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1ncc(-c2nccn2C2CCOC3(CCOCC3)C2)cn1
InChIInChI=1S/C23H26N4O2/c1-17-4-2-3-5-20(17)21-25-15-18(16-26-21)22-24-9-10-27(22)19-6-11-29-23(14-19)7-12-28-13-8-23/h2-5,9-10,15-16,19H,6-8,11-14H2,1H3
InChIKeyZBKNNGUETHKQOX-UHFFFAOYSA-N
XLogP4.22
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine?
The IUPAC name of 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine (CID 154818731) is 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine.
What is the SMILES notation for 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine?
The canonical SMILES for 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine is Cc1ccccc1-c1ncc(-c2nccn2C2CCOC3(CCOCC3)C2)cn1.
What is the InChIKey of 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine?
The InChIKey is ZBKNNGUETHKQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-4-2-3-5-20(17)21-25-15-18(16-26-21)22-24-9-10-27(22)19-6-11-29-23(14-19)7-12-28-13-8-23/h2-5,9-10,15-16,19H,6-8,11-14H2,1H3.
What are the key properties of 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine?
5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine has a molecular weight of 390.49 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine is sourced from PubChem (CID 154818731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).