5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile

C14H14BrN3O — CID 123163322

IUPAC5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C2N=CC(Br)C=N2)cc1C#N
InChIInChI=1S/C14H14BrN3O/c1-9(2)19-13-4-3-10(5-11(13)6-16)14-17-7-12(15)8-18-14/h3-5,7-9,12,14H,1-2H3
InChIKeyCAFNDCIKTPTQNZ-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.26
Rot. Bonds3

About 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile

5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile (PubChem CID 123163322) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile
PubChem CID123163322
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C2N=CC(Br)C=N2)cc1C#N
InChIInChI=1S/C14H14BrN3O/c1-9(2)19-13-4-3-10(5-11(13)6-16)14-17-7-12(15)8-18-14/h3-5,7-9,12,14H,1-2H3
InChIKeyCAFNDCIKTPTQNZ-UHFFFAOYSA-N
XLogP3.26
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile (CID 123163322) is 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C2N=CC(Br)C=N2)cc1C#N.
What is the InChIKey of 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile?
The InChIKey is CAFNDCIKTPTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-9(2)19-13-4-3-10(5-11(13)6-16)14-17-7-12(15)8-18-14/h3-5,7-9,12,14H,1-2H3.
What are the key properties of 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile?
5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile has a molecular weight of 320.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,5-dihydropyrimidin-2-yl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).