3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile

C13H19ClN4 — CID 80971702

IUPAC3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C13H19ClN4/c1-5-18(8-6-7-15)13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-6,8H2,1-4H3
InChIKeyIWLPEMMIIKBWMM-UHFFFAOYSA-N
MW266.78 g/mol
LogP3.30
Rot. Bonds5

About 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile

3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile (PubChem CID 80971702) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile
PubChem CID80971702
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C13H19ClN4/c1-5-18(8-6-7-15)13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-6,8H2,1-4H3
InChIKeyIWLPEMMIIKBWMM-UHFFFAOYSA-N
XLogP3.30
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-ethyl-5-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 80971509
6-chloro-N-ethyl-5-methyl-N,2-di(propan-2-yl)pyrimidin-4-amine
CID 80970520
3-[[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80983753
4-N-ethyl-5-methyl-2-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80993450
2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-propan-2-ylamino]ethanol
CID 80972375
3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80972894
3-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
CID 80983361
N-butyl-N-ethyl-6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 81005990
4-N-[3-(dimethylamino)propyl]-4-N-ethyl-6-N,5-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 102998896
6-chloro-N-ethyl-N-(2-methoxyethyl)-2,5-dimethylpyrimidin-4-amine
CID 63728451
N-ethyl-6-hydrazinyl-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80995028
N-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 80971344

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile (CID 80971702) is 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile is CCN(CCC#N)c1nc(C(C)C)nc(Cl)c1C.
What is the InChIKey of 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile?
The InChIKey is IWLPEMMIIKBWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-5-18(8-6-7-15)13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-6,8H2,1-4H3.
What are the key properties of 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile?
3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile has a molecular weight of 266.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-ethylamino]propanenitrile is sourced from PubChem (CID 80971702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).