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

C15H26N8O — CID 838417

IUPAC(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C15H26N8O/c1-9(2)17-13-19-14(18-10(3)4)21-15(20-13)23(8-16)11(5)12(24)22(6)7/h9-11H,1-7H3,(H2,17,18,19,20,21)/t11-/m0/s1
InChIKeyJKVLJNLOJVJRFM-NSHDSACASA-N
MW334.43 g/mol
LogP1.28
Rot. Bonds7

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

(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide (PubChem CID 838417) has the molecular formula C15H26N8O and a molecular weight of 334.43 g/mol. Its IUPAC name is (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
PubChem CID838417
Molecular FormulaC15H26N8O
Molecular Weight334.43 g/mol
Exact Mass334.22
IUPAC Name(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C15H26N8O/c1-9(2)17-13-19-14(18-10(3)4)21-15(20-13)23(8-16)11(5)12(24)22(6)7/h9-11H,1-7H3,(H2,17,18,19,20,21)/t11-/m0/s1
InChIKeyJKVLJNLOJVJRFM-NSHDSACASA-N
XLogP1.28
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.28
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-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide (CID 838417) is (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide is CC(C)Nc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1.
What is the InChIKey of (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
The InChIKey is JKVLJNLOJVJRFM-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N8O/c1-9(2)17-13-19-14(18-10(3)4)21-15(20-13)23(8-16)11(5)12(24)22(6)7/h9-11H,1-7H3,(H2,17,18,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide?
(2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide has a molecular weight of 334.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 838417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).