4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile

C16H17BrN4 — CID 106192818

IUPAC4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCCCc1nc(Br)cc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17BrN4/c1-3-4-15-20-14(17)9-16(21-15)19-11(2)13-7-5-12(10-18)6-8-13/h5-9,11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyCSYGKQRJRIPYFU-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.24
Rot. Bonds5

About 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile

4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 106192818) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
PubChem CID106192818
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCCCc1nc(Br)cc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17BrN4/c1-3-4-15-20-14(17)9-16(21-15)19-11(2)13-7-5-12(10-18)6-8-13/h5-9,11H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyCSYGKQRJRIPYFU-UHFFFAOYSA-N
XLogP4.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192790
4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192761
6-bromo-2-ethyl-N-[1-(4-ethylphenyl)ethyl]pyrimidin-4-amine
CID 106193537
N-[1-(4-bromophenyl)ethyl]-6-chloro-2-propylpyrimidin-4-amine
CID 80938179
6-methoxy-N-[1-(4-methoxyphenyl)ethyl]-2-propylpyrimidin-4-amine
CID 82453817
6-chloro-N-[1-(4-chlorophenyl)ethyl]-2-propylpyrimidin-4-amine
CID 80940901
6-hydrazinyl-N-[1-(4-methylphenyl)ethyl]-2-propylpyrimidin-4-amine
CID 80942940
6-hydrazinyl-N-(1-phenylethyl)-2-propylpyrimidin-4-amine
CID 80947755
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470
2-chloro-6-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83074609
3-[(6-bromo-2-propylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106352656

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile (CID 106192818) is 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile is CCCc1nc(Br)cc(NC(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is CSYGKQRJRIPYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-3-4-15-20-14(17)9-16(21-15)19-11(2)13-7-5-12(10-18)6-8-13/h5-9,11H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106192818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).