5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine

C23H26N4O — CID 50968018

IUPAC5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine
SMILESCOCCc1ncc(-c2c(-c3ccccc3)ncn2CC2=CCCCC2)cn1
InChIInChI=1S/C23H26N4O/c1-28-13-12-21-24-14-20(15-25-21)23-22(19-10-6-3-7-11-19)26-17-27(23)16-18-8-4-2-5-9-18/h3,6-8,10-11,14-15,17H,2,4-5,9,12-13,16H2,1H3
InChIKeyGJPSVWGDSVDTBC-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.70
Rot. Bonds7

About 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine

5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine (PubChem CID 50968018) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine
PubChem CID50968018
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine
SMILESCOCCc1ncc(-c2c(-c3ccccc3)ncn2CC2=CCCCC2)cn1
InChIInChI=1S/C23H26N4O/c1-28-13-12-21-24-14-20(15-25-21)23-22(19-10-6-3-7-11-19)26-17-27(23)16-18-8-4-2-5-9-18/h3,6-8,10-11,14-15,17H,2,4-5,9,12-13,16H2,1H3
InChIKeyGJPSVWGDSVDTBC-UHFFFAOYSA-N
XLogP4.70
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine?
The IUPAC name of 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine (CID 50968018) is 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine.
What is the SMILES notation for 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine?
The canonical SMILES for 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine is COCCc1ncc(-c2c(-c3ccccc3)ncn2CC2=CCCCC2)cn1.
What is the InChIKey of 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine?
The InChIKey is GJPSVWGDSVDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-28-13-12-21-24-14-20(15-25-21)23-22(19-10-6-3-7-11-19)26-17-27(23)16-18-8-4-2-5-9-18/h3,6-8,10-11,14-15,17H,2,4-5,9,12-13,16H2,1H3.
What are the key properties of 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine?
5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine has a molecular weight of 374.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexen-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine is sourced from PubChem (CID 50968018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).