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

C12H21N7O — CID 80842578

IUPAC4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one
SMILESCCN(CC)c1nc(N)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H21N7O/c1-3-18(4-2)11-15-10(13)16-12(17-11)19-7-5-6-14-9(20)8-19/h3-8H2,1-2H3,(H,14,20)(H2,13,15,16,17)
InChIKeySMBIRNJCTFSZII-UHFFFAOYSA-N
MW279.35 g/mol
LogP-0.37
Rot. Bonds4

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

4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one (PubChem CID 80842578) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one
PubChem CID80842578
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one
SMILESCCN(CC)c1nc(N)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C12H21N7O/c1-3-18(4-2)11-15-10(13)16-12(17-11)19-7-5-6-14-9(20)8-19/h3-8H2,1-2H3,(H,14,20)(H2,13,15,16,17)
InChIKeySMBIRNJCTFSZII-UHFFFAOYSA-N
XLogP-0.37
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]piperazine-2,6-dione
CID 80855576
4-N,4-N-diethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80767241
4-N,4-N-diethyl-6-(1-oxo-1,4-thiazinan-4-yl)-1,3,5-triazine-2,4-diamine
CID 80804954
6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80811437
6-(4,4-dimethylpiperidin-1-yl)-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80824382
4-N-ethyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80814474
4-(4-amino-6-methoxy-1,3,5-triazin-2-yl)piperazin-2-one
CID 80763853
6-[3-(dimethylamino)piperidin-1-yl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80833498
4-N-ethyl-6-piperidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80789831
4-N-(cyclobutylmethyl)-4-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 107403125
1-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]pyrrolidine-3,4-diol
CID 106674471
4-(2-amino-5-methylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80843367

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one (CID 80842578) is 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one is CCN(CC)c1nc(N)nc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one?
The InChIKey is SMBIRNJCTFSZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O/c1-3-18(4-2)11-15-10(13)16-12(17-11)19-7-5-6-14-9(20)8-19/h3-8H2,1-2H3,(H,14,20)(H2,13,15,16,17).
What are the key properties of 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one?
4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one has a molecular weight of 279.35 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 80842578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).