4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

C14H12BrFN4O — CID 80881820

IUPAC4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCCCNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C14H12BrFN4O/c1-2-5-18-14-19-8-11(15)13(20-14)21-10-4-3-9(7-17)12(16)6-10/h3-4,6,8H,2,5H2,1H3,(H,18,19,20)
InChIKeyKUJFWMPOLNKIPB-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.86
Rot. Bonds5

About 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile

4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (PubChem CID 80881820) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
PubChem CID80881820
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
SMILESCCCNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1
InChIInChI=1S/C14H12BrFN4O/c1-2-5-18-14-19-8-11(15)13(20-14)21-10-4-3-9(7-17)12(16)6-10/h3-4,6,8H,2,5H2,1H3,(H,18,19,20)
InChIKeyKUJFWMPOLNKIPB-UHFFFAOYSA-N
XLogP3.86
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(3-fluoro-4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 107171785
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883103
2-fluoro-4-[2-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80883299
4-(3-bromo-4-fluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 83237096
5-bromo-4-(2,4-difluorophenoxy)-N-propylpyrimidin-2-amine
CID 80862949
4-(3,4-difluorophenoxy)-5-methyl-N-propylpyrimidin-2-amine
CID 80875789
5-bromo-4-(3-chlorophenoxy)-N-propylpyrimidin-2-amine
CID 80869526
4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883706
5-fluoro-4-(4-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 80870299
5-bromo-4-[3-(methoxymethyl)phenoxy]-N-propylpyrimidin-2-amine
CID 80880225
5-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxy-N-propylpyrimidin-2-amine
CID 116806620
3-[5-fluoro-2-(propylamino)pyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662517

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile (CID 80881820) is 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is CCCNc1ncc(Br)c(Oc2ccc(C#N)c(F)c2)n1.
What is the InChIKey of 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
The InChIKey is KUJFWMPOLNKIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c1-2-5-18-14-19-8-11(15)13(20-14)21-10-4-3-9(7-17)12(16)6-10/h3-4,6,8H,2,5H2,1H3,(H,18,19,20).
What are the key properties of 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile?
4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile has a molecular weight of 351.18 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 80881820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).