3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile

C10H16N6O — CID 80811099

IUPAC3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCCOc1nc(N)nc(N(C)CC(C)C#N)n1
InChIInChI=1S/C10H16N6O/c1-4-17-10-14-8(12)13-9(15-10)16(3)6-7(2)5-11/h7H,4,6H2,1-3H3,(H2,12,13,14,15)
InChIKeyPVXZFWQGXQGIJZ-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.45
Rot. Bonds5

About 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile

3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 80811099) has the molecular formula C10H16N6O and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile
PubChem CID80811099
Molecular FormulaC10H16N6O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCCOc1nc(N)nc(N(C)CC(C)C#N)n1
InChIInChI=1S/C10H16N6O/c1-4-17-10-14-8(12)13-9(15-10)16(3)6-7(2)5-11/h7H,4,6H2,1-3H3,(H2,12,13,14,15)
InChIKeyPVXZFWQGXQGIJZ-UHFFFAOYSA-N
XLogP0.45
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-ethoxy-2-N-methyl-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 80776108
3-[(4-amino-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile
CID 130532582
6-ethoxy-2-N-methyl-2-N-(4-methylpentan-2-yl)-1,3,5-triazine-2,4-diamine
CID 80810648
6-ethoxy-2-N-methyl-2-N-pentan-3-yl-1,3,5-triazine-2,4-diamine
CID 80792073
6-ethoxy-2-N-methyl-2-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 80847735
2-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 105420965
3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile
CID 79557173
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829691
2-N-[2-(cyclopropylmethoxy)ethyl]-6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 80851949
6-ethoxy-2-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80795329
(2S)-3-[[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-ethylamino]-2-methylpropanenitrile
CID 98870035
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 80834687

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile (CID 80811099) is 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile is CCOc1nc(N)nc(N(C)CC(C)C#N)n1.
What is the InChIKey of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is PVXZFWQGXQGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O/c1-4-17-10-14-8(12)13-9(15-10)16(3)6-7(2)5-11/h7H,4,6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile?
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 236.28 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80811099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).