1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane

C27H25FN4 — CID 59340699

IUPAC1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(N3CCCNCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H25FN4/c28-23-14-12-21(13-15-23)25-24(20-8-3-1-4-9-20)27(32-18-7-16-29-17-19-32)31-26(30-25)22-10-5-2-6-11-22/h1-6,8-15,29H,7,16-19H2
InChIKeyIZNHPGJYTORZOF-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.42
Rot. Bonds4

About 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane

1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane (PubChem CID 59340699) has the molecular formula C27H25FN4 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane
PubChem CID59340699
Molecular FormulaC27H25FN4
Molecular Weight424.52 g/mol
Exact Mass424.21
IUPAC Name1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(N3CCCNCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H25FN4/c28-23-14-12-21(13-15-23)25-24(20-8-3-1-4-9-20)27(32-18-7-16-29-17-19-32)31-26(30-25)22-10-5-2-6-11-22/h1-6,8-15,29H,7,16-19H2
InChIKeyIZNHPGJYTORZOF-UHFFFAOYSA-N
XLogP5.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane (CID 59340699) is 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane is Fc1ccc(-c2nc(-c3ccccc3)nc(N3CCCNCC3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane?
The InChIKey is IZNHPGJYTORZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4/c28-23-14-12-21(13-15-23)25-24(20-8-3-1-4-9-20)27(32-18-7-16-29-17-19-32)31-26(30-25)22-10-5-2-6-11-22/h1-6,8-15,29H,7,16-19H2.
What are the key properties of 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane?
1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane has a molecular weight of 424.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 59340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).