1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one

C13H23N7O — CID 80809932

IUPAC1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCCN(CC)c1nc(NC)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H23N7O/c1-4-19(5-2)12-16-11(14-3)17-13(18-12)20-8-6-10(21)15-7-9-20/h4-9H2,1-3H3,(H,15,21)(H,14,16,17,18)
InChIKeyKYQXZDIXQNWEFK-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.09
Rot. Bonds5

About 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one

1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (PubChem CID 80809932) has the molecular formula C13H23N7O and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
PubChem CID80809932
Molecular FormulaC13H23N7O
Molecular Weight293.38 g/mol
Exact Mass293.20
IUPAC Name1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCCN(CC)c1nc(NC)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H23N7O/c1-4-19(5-2)12-16-11(14-3)17-13(18-12)20-8-6-10(21)15-7-9-20/h4-9H2,1-3H3,(H,15,21)(H,14,16,17,18)
InChIKeyKYQXZDIXQNWEFK-UHFFFAOYSA-N
XLogP0.09
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
CID 80831100
4-N-ethyl-2-N-methyl-6-morpholin-4-yl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80773862
4-N-ethyl-2-N-methyl-4-N-(2-methylbutyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80835377
4-N-butyl-4-N-ethyl-2-N-methyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80756096
1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
CID 63003258
4-N,4-N-diethyl-6-(3-methoxypiperidin-1-yl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 102971648
4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one
CID 80842578
4-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]morpholine-2-carbonitrile
CID 80837471
4-[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]piperazin-2-one
CID 80764992
4-N,4-N-diethyl-6-(2-ethylpiperidin-1-yl)-2-N-methyl-1,3,5-triazine-2,4-diamine
CID 80773407
2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
CID 80757445
2-N,4-N-dimethyl-4-N-pentan-3-yl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80792687

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (CID 80809932) is 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is CCN(CC)c1nc(NC)nc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The InChIKey is KYQXZDIXQNWEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O/c1-4-19(5-2)12-16-11(14-3)17-13(18-12)20-8-6-10(21)15-7-9-20/h4-9H2,1-3H3,(H,15,21)(H,14,16,17,18).
What are the key properties of 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one has a molecular weight of 293.38 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 80809932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).