(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide

C13H22N8O — CID 909697

IUPAC(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C13H22N8O/c1-9(10(22)18(2)3)21(8-14)13-16-11(19(4)5)15-12(17-13)20(6)7/h9H,1-7H3/t9-/m0/s1
InChIKeyJIGHSJGKWDHDKE-VIFPVBQESA-N
MW306.37 g/mol
LogP-0.23
Rot. Bonds5

About (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide

(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide (PubChem CID 909697) has the molecular formula C13H22N8O and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
PubChem CID909697
Molecular FormulaC13H22N8O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C13H22N8O/c1-9(10(22)18(2)3)21(8-14)13-16-11(19(4)5)15-12(17-13)20(6)7/h9H,1-7H3/t9-/m0/s1
InChIKeyJIGHSJGKWDHDKE-VIFPVBQESA-N
XLogP-0.23
TPSA92.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide (CID 909697) is (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The InChIKey is JIGHSJGKWDHDKE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N8O/c1-9(10(22)18(2)3)21(8-14)13-16-11(19(4)5)15-12(17-13)20(6)7/h9H,1-7H3/t9-/m0/s1.
What are the key properties of (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
(2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide has a molecular weight of 306.37 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 909697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).