6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H20N6 — CID 118704881

IUPAC6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](c1nc(N)nc(N(C)C)n1)N1C=CC=CCC1
InChIInChI=1S/C13H20N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h4-6,8,10H,7,9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyPLCMBRWYTWROMT-JTQLQIEISA-N
MW260.35 g/mol
LogP1.36
Rot. Bonds3

About 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 118704881) has the molecular formula C13H20N6 and a molecular weight of 260.35 g/mol. Its IUPAC name is 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID118704881
Molecular FormulaC13H20N6
Molecular Weight260.35 g/mol
Exact Mass260.17
IUPAC Name6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](c1nc(N)nc(N(C)C)n1)N1C=CC=CCC1
InChIInChI=1S/C13H20N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h4-6,8,10H,7,9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyPLCMBRWYTWROMT-JTQLQIEISA-N
XLogP1.36
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 118704881) is 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is C[C@@H](c1nc(N)nc(N(C)C)n1)N1C=CC=CCC1.
What is the InChIKey of 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PLCMBRWYTWROMT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h4-6,8,10H,7,9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 260.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(2,3-dihydroazepin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118704881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).