1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone

C14H25N7O — CID 34928409

IUPAC1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1
InChIInChI=1S/C14H25N7O/c1-10(12-16-13(15)18-14(17-12)19(3)4)20-6-5-7-21(9-8-20)11(2)22/h10H,5-9H2,1-4H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKeyKRJAKBITCNYMSM-SNVBAGLBSA-N
MW307.40 g/mol
LogP0.14
Rot. Bonds3

About 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 34928409) has the molecular formula C14H25N7O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID34928409
Molecular FormulaC14H25N7O
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1
InChIInChI=1S/C14H25N7O/c1-10(12-16-13(15)18-14(17-12)19(3)4)20-6-5-7-21(9-8-20)11(2)22/h10H,5-9H2,1-4H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKeyKRJAKBITCNYMSM-SNVBAGLBSA-N
XLogP0.14
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone (CID 34928409) is 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1.
What is the InChIKey of 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KRJAKBITCNYMSM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H25N7O/c1-10(12-16-13(15)18-14(17-12)19(3)4)20-6-5-7-21(9-8-20)11(2)22/h10H,5-9H2,1-4H3,(H2,15,16,17,18)/t10-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 307.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 34928409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).