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

C11H17ClN6O — CID 102887796

IUPAC4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1nc(Cl)nc(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C11H17ClN6O/c1-3-13-10-14-9(12)15-11(16-10)18-6-4-5-17(2)8(19)7-18/h3-7H2,1-2H3,(H,13,14,15,16)
InChIKeyIKHRBOFOMYENSG-UHFFFAOYSA-N
MW284.75 g/mol
LogP0.63
Rot. Bonds3

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

4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102887796) has the molecular formula C11H17ClN6O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID102887796
Molecular FormulaC11H17ClN6O
Molecular Weight284.75 g/mol
Exact Mass284.12
IUPAC Name4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1nc(Cl)nc(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C11H17ClN6O/c1-3-13-10-14-9(12)15-11(16-10)18-6-4-5-17(2)8(19)7-18/h3-7H2,1-2H3,(H,13,14,15,16)
InChIKeyIKHRBOFOMYENSG-UHFFFAOYSA-N
XLogP0.63
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one
CID 102887838
4-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891441
1-[4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80767278
4-chloro-N-ethyl-6-(4-ethylazepan-1-yl)-1,3,5-triazin-2-amine
CID 80837274
4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102891460
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887788
1-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-4-methylpiperidin-4-ol
CID 81108688
4-chloro-N-ethyl-6-(4-propan-2-ylpiperidin-1-yl)-1,3,5-triazin-2-amine
CID 103504632
4-chloro-N-ethyl-6-(4-ethylpiperidin-1-yl)-1,3,5-triazin-2-amine
CID 80796310
4-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887894
4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethyl-1,3,5-triazin-2-amine
CID 80843798
4-chloro-N-ethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)-1,3,5-triazin-2-amine
CID 102746672

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one (CID 102887796) is 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one is CCNc1nc(Cl)nc(N2CCCN(C)C(=O)C2)n1.
What is the InChIKey of 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is IKHRBOFOMYENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6O/c1-3-13-10-14-9(12)15-11(16-10)18-6-4-5-17(2)8(19)7-18/h3-7H2,1-2H3,(H,13,14,15,16).
What are the key properties of 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one?
4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 284.75 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).