3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile

C11H15ClN4 — CID 80972894

IUPAC3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCCc1nc(Cl)c(C)c(N(C)CCC#N)n1
InChIInChI=1S/C11H15ClN4/c1-4-9-14-10(12)8(2)11(15-9)16(3)7-5-6-13/h4-5,7H2,1-3H3
InChIKeyYKKGCUWMFGJWPW-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.35
Rot. Bonds4

About 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile

3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile (PubChem CID 80972894) has the molecular formula C11H15ClN4 and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
PubChem CID80972894
Molecular FormulaC11H15ClN4
Molecular Weight238.72 g/mol
Exact Mass238.10
IUPAC Name3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCCc1nc(Cl)c(C)c(N(C)CCC#N)n1
InChIInChI=1S/C11H15ClN4/c1-4-9-14-10(12)8(2)11(15-9)16(3)7-5-6-13/h4-5,7H2,1-3H3
InChIKeyYKKGCUWMFGJWPW-UHFFFAOYSA-N
XLogP2.35
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80973034
6-chloro-2-ethyl-N,5-dimethyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine
CID 112698439
6-chloro-N-(2,2-dimethylpropyl)-2-ethyl-N,5-dimethylpyrimidin-4-amine
CID 80971431
1-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]-2-methylpropan-2-ol
CID 80978160
3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80943703
4-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80972666
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N,5-dimethylpyrimidin-4-amine
CID 80971305
6-chloro-2-ethyl-N,5-dimethyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 80971281
6-chloro-2-ethyl-N,5-dimethyl-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 79555384
3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile
CID 80971702
6-chloro-N-(3,3-dimethylbutan-2-yl)-2-ethyl-N,5-dimethylpyrimidin-4-amine
CID 80972382
6-chloro-N,5-dimethyl-N-(2-methylsulfonylethyl)-2-propylpyrimidin-4-amine
CID 80977700

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile (CID 80972894) is 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile is CCc1nc(Cl)c(C)c(N(C)CCC#N)n1.
What is the InChIKey of 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The InChIKey is YKKGCUWMFGJWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4/c1-4-9-14-10(12)8(2)11(15-9)16(3)7-5-6-13/h4-5,7H2,1-3H3.
What are the key properties of 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).