3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile

C13H21N5 — CID 80658310

IUPAC3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCCNc1cc(C)nc(CN(C)CC(C)C#N)n1
InChIInChI=1S/C13H21N5/c1-5-15-12-6-11(3)16-13(17-12)9-18(4)8-10(2)7-14/h6,10H,5,8-9H2,1-4H3,(H,15,16,17)
InChIKeyVGOCFJKHVZTPSN-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.81
Rot. Bonds6

About 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile

3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile (PubChem CID 80658310) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
PubChem CID80658310
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCCNc1cc(C)nc(CN(C)CC(C)C#N)n1
InChIInChI=1S/C13H21N5/c1-5-15-12-6-11(3)16-13(17-12)9-18(4)8-10(2)7-14/h6,10H,5,8-9H2,1-4H3,(H,15,16,17)
InChIKeyVGOCFJKHVZTPSN-UHFFFAOYSA-N
XLogP1.81
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl-methylamino]-2-methylpropanenitrile
CID 80655877
3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]propanenitrile
CID 80657126
2-[(dimethylamino)methyl]-N-ethyl-6-methylpyrimidin-4-amine
CID 79089446
N-ethyl-6-methyl-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-amine
CID 80657417
2-[[cyclopentylmethyl(methyl)amino]methyl]-N-ethyl-6-methylpyrimidin-4-amine
CID 80658060
N-ethyl-6-methyl-2-(2-methylpropyl)pyrimidin-4-amine
CID 62191589
N-ethyl-6-methyl-2-[(N,3,5-trimethylanilino)methyl]pyrimidin-4-amine
CID 80658105
3-[[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]methyl]cyclobutan-1-ol
CID 80656901
6-methyl-2-[[methyl(propyl)amino]methyl]-N-propylpyrimidin-4-amine
CID 80657528
2-[[cyclopentyl(methyl)amino]methyl]-N-ethyl-6-methylpyrimidin-4-amine
CID 80658200
N,2-dimethyl-3-[methyl-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]amino]propanamide
CID 106917983
2-[(dimethylamino)methyl]-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 79088441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile (CID 80658310) is 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile is CCNc1cc(C)nc(CN(C)CC(C)C#N)n1.
What is the InChIKey of 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is VGOCFJKHVZTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-5-15-12-6-11(3)16-13(17-12)9-18(4)8-10(2)7-14/h6,10H,5,8-9H2,1-4H3,(H,15,16,17).
What are the key properties of 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 247.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80658310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).