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

C16H17ClN4 — CID 106192790

IUPAC4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCCCc1nc(Cl)cc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17ClN4/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)
InChIKeyFBYSQYIZQKAGEG-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.13
Rot. Bonds5

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

4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile (PubChem CID 106192790) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
PubChem CID106192790
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
SMILESCCCc1nc(Cl)cc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H17ClN4/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)
InChIKeyFBYSQYIZQKAGEG-UHFFFAOYSA-N
XLogP4.13
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[1-(4-chlorophenyl)ethyl]-2-propylpyrimidin-4-amine
CID 80940901
4-[1-[(6-bromo-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192818
N-[1-(4-bromophenyl)ethyl]-6-chloro-2-propylpyrimidin-4-amine
CID 80938179
2-chloro-6-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83074609
2-chloro-6-[1-(4-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83073840
6-chloro-2-propyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80940733
6-chloro-N-(4-methylpentan-2-yl)-2-propylpyrimidin-4-amine
CID 80940416
6-hydrazinyl-N-[1-(4-methylphenyl)ethyl]-2-propylpyrimidin-4-amine
CID 80942940
6-chloro-N-[1-(1H-imidazol-2-yl)ethyl]-2-propylpyrimidin-4-amine
CID 114156857
6-chloro-N-heptan-2-yl-2-propylpyrimidin-4-amine
CID 80940743
6-methoxy-N-[1-(4-methoxyphenyl)ethyl]-2-propylpyrimidin-4-amine
CID 82453817
6-hydrazinyl-N-(1-phenylethyl)-2-propylpyrimidin-4-amine
CID 80947755

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile (CID 106192790) is 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile is CCCc1nc(Cl)cc(NC(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
The InChIKey is FBYSQYIZQKAGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/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-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile?
4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106192790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).