1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one

C10H13F3N6O — CID 138032114

IUPAC1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(c2nc(N)nc(C(F)(F)F)n2)CCC1=O
InChIInChI=1S/C10H13F3N6O/c1-18-4-5-19(3-2-6(18)20)9-16-7(10(11,12)13)15-8(14)17-9/h2-5H2,1H3,(H2,14,15,16,17)
InChIKeyXOYMQJRVNZUJPN-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.14
Rot. Bonds1

About 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one

1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one (PubChem CID 138032114) has the molecular formula C10H13F3N6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one
PubChem CID138032114
Molecular FormulaC10H13F3N6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(c2nc(N)nc(C(F)(F)F)n2)CCC1=O
InChIInChI=1S/C10H13F3N6O/c1-18-4-5-19(3-2-6(18)20)9-16-7(10(11,12)13)15-8(14)17-9/h2-5H2,1H3,(H2,14,15,16,17)
InChIKeyXOYMQJRVNZUJPN-UHFFFAOYSA-N
XLogP0.14
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one (CID 138032114) is 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one is CN1CCN(c2nc(N)nc(C(F)(F)F)n2)CCC1=O.
What is the InChIKey of 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is XOYMQJRVNZUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O/c1-18-4-5-19(3-2-6(18)20)9-16-7(10(11,12)13)15-8(14)17-9/h2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one?
1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 290.25 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 138032114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).