(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide

C14H24N8O — CID 914381

IUPAC(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C14H24N8O/c1-7-16-12-18-13(17-9(2)3)20-14(19-12)22(8-15)10(4)11(23)21(5)6/h9-10H,7H2,1-6H3,(H2,16,17,18,19,20)/t10-/m0/s1
InChIKeyNNTNLSWRYAEVFN-JTQLQIEISA-N
MW320.40 g/mol
LogP0.89
Rot. Bonds7

About (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide

(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 914381) has the molecular formula C14H24N8O and a molecular weight of 320.40 g/mol. Its IUPAC name is (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID914381
Molecular FormulaC14H24N8O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C14H24N8O/c1-7-16-12-18-13(17-9(2)3)20-14(19-12)22(8-15)10(4)11(23)21(5)6/h9-10H,7H2,1-6H3,(H2,16,17,18,19,20)/t10-/m0/s1
InChIKeyNNTNLSWRYAEVFN-JTQLQIEISA-N
XLogP0.89
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
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-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (CID 914381) is (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is CCNc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1.
What is the InChIKey of (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is NNTNLSWRYAEVFN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N8O/c1-7-16-12-18-13(17-9(2)3)20-14(19-12)22(8-15)10(4)11(23)21(5)6/h9-10H,7H2,1-6H3,(H2,16,17,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
(2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 320.40 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 914381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).