(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile

C13H23N7 — CID 98870035

IUPAC(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(C[C@H](C)C#N)[C@H](C)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C13H23N7/c1-6-20(8-9(2)7-14)10(3)11-16-12(15)18-13(17-11)19(4)5/h9-10H,6,8H2,1-5H3,(H2,15,16,17,18)/t9-,10-/m1/s1
InChIKeyUZZQRISZNWDDEC-NXEZZACHSA-N
MW277.38 g/mol
LogP1.06
Rot. Bonds6

About (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile

(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 98870035) has the molecular formula C13H23N7 and a molecular weight of 277.38 g/mol. Its IUPAC name is (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID98870035
Molecular FormulaC13H23N7
Molecular Weight277.38 g/mol
Exact Mass277.20
IUPAC Name(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(C[C@H](C)C#N)[C@H](C)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C13H23N7/c1-6-20(8-9(2)7-14)10(3)11-16-12(15)18-13(17-11)19(4)5/h9-10H,6,8H2,1-5H3,(H2,15,16,17,18)/t9-,10-/m1/s1
InChIKeyUZZQRISZNWDDEC-NXEZZACHSA-N
XLogP1.06
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile (CID 98870035) is (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile is CCN(C[C@H](C)C#N)[C@H](C)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is UZZQRISZNWDDEC-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23N7/c1-6-20(8-9(2)7-14)10(3)11-16-12(15)18-13(17-11)19(4)5/h9-10H,6,8H2,1-5H3,(H2,15,16,17,18)/t9-,10-/m1/s1.
What are the key properties of (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile?
(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 277.38 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 98870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).