3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol

C25H27FN2O2 — CID 54527578

IUPAC3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol
SMILESCCOC=CC(O)c1c(-c2ccc(F)cc2)nc(-c2ccc(C)cc2)nc1C(C)C
InChIInChI=1S/C25H27FN2O2/c1-5-30-15-14-21(29)22-23(16(2)3)27-25(19-8-6-17(4)7-9-19)28-24(22)18-10-12-20(26)13-11-18/h6-16,21,29H,5H2,1-4H3
InChIKeyYUEYYRCLLJJYHI-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.97
Rot. Bonds7

About 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol

3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol (PubChem CID 54527578) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol
PubChem CID54527578
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol
SMILESCCOC=CC(O)c1c(-c2ccc(F)cc2)nc(-c2ccc(C)cc2)nc1C(C)C
InChIInChI=1S/C25H27FN2O2/c1-5-30-15-14-21(29)22-23(16(2)3)27-25(19-8-6-17(4)7-9-19)28-24(22)18-10-12-20(26)13-11-18/h6-16,21,29H,5H2,1-4H3
InChIKeyYUEYYRCLLJJYHI-UHFFFAOYSA-N
XLogP5.97
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol?
The IUPAC name of 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol (CID 54527578) is 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol.
What is the SMILES notation for 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol?
The canonical SMILES for 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol is CCOC=CC(O)c1c(-c2ccc(F)cc2)nc(-c2ccc(C)cc2)nc1C(C)C.
What is the InChIKey of 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol?
The InChIKey is YUEYYRCLLJJYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-5-30-15-14-21(29)22-23(16(2)3)27-25(19-8-6-17(4)7-9-19)28-24(22)18-10-12-20(26)13-11-18/h6-16,21,29H,5H2,1-4H3.
What are the key properties of 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol?
3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol has a molecular weight of 406.50 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 54527578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).