4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile

C14H10BrCl2N3O — CID 169021699

IUPAC4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile
SMILESCC(C)c1nc(Oc2c(Cl)cc(C#N)cc2Cl)ncc1Br
InChIInChI=1S/C14H10BrCl2N3O/c1-7(2)12-9(15)6-19-14(20-12)21-13-10(16)3-8(5-18)4-11(13)17/h3-4,6-7H,1-2H3
InChIKeyHNMYAHCSKGQLBM-UHFFFAOYSA-N
MW387.06 g/mol
LogP5.33
Rot. Bonds3

About 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile

4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile (PubChem CID 169021699) has the molecular formula C14H10BrCl2N3O and a molecular weight of 387.06 g/mol. Its IUPAC name is 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile
PubChem CID169021699
Molecular FormulaC14H10BrCl2N3O
Molecular Weight387.06 g/mol
Exact Mass384.94
IUPAC Name4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile
SMILESCC(C)c1nc(Oc2c(Cl)cc(C#N)cc2Cl)ncc1Br
InChIInChI=1S/C14H10BrCl2N3O/c1-7(2)12-9(15)6-19-14(20-12)21-13-10(16)3-8(5-18)4-11(13)17/h3-4,6-7H,1-2H3
InChIKeyHNMYAHCSKGQLBM-UHFFFAOYSA-N
XLogP5.33
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.06
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile?
The IUPAC name of 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile (CID 169021699) is 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile.
What is the SMILES notation for 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile?
The canonical SMILES for 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile is CC(C)c1nc(Oc2c(Cl)cc(C#N)cc2Cl)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile?
The InChIKey is HNMYAHCSKGQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2N3O/c1-7(2)12-9(15)6-19-14(20-12)21-13-10(16)3-8(5-18)4-11(13)17/h3-4,6-7H,1-2H3.
What are the key properties of 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile?
4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile has a molecular weight of 387.06 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile is sourced from PubChem (CID 169021699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).