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

C9H13ClN6O — CID 80831100

IUPAC1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCNc1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C9H13ClN6O/c1-11-8-13-7(10)14-9(15-8)16-4-2-6(17)12-3-5-16/h2-5H2,1H3,(H,12,17)(H,11,13,14,15)
InChIKeyQNDWRGNYDVOKSV-UHFFFAOYSA-N
MW256.70 g/mol
LogP-0.11
Rot. Bonds2

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

1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (PubChem CID 80831100) has the molecular formula C9H13ClN6O and a molecular weight of 256.70 g/mol. Its IUPAC name is 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
PubChem CID80831100
Molecular FormulaC9H13ClN6O
Molecular Weight256.70 g/mol
Exact Mass256.08
IUPAC Name1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCNc1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C9H13ClN6O/c1-11-8-13-7(10)14-9(15-8)16-4-2-6(17)12-3-5-16/h2-5H2,1H3,(H,12,17)(H,11,13,14,15)
InChIKeyQNDWRGNYDVOKSV-UHFFFAOYSA-N
XLogP-0.11
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
CID 63003258
4-chloro-6-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-methyl-1,3,5-triazin-2-amine
CID 20647596
1-[4-(diethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
CID 80809932
1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-4-methylpiperidin-4-ol
CID 81107824
4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-3,3-dimethylpiperazin-2-one
CID 80834181
4-chloro-N-methyl-6-(4-propan-2-ylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 80793568
4-(8-azaspiro[4.5]decan-8-yl)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 80831513
4-[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]piperazin-2-one
CID 80764992
1-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 80820474
4-chloro-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-methyl-1,3,5-triazin-2-amine
CID 80825081
N-[[1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]methyl]acetamide
CID 102737118
4-(4-tert-butylazepan-1-yl)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 80837933

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (CID 80831100) is 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is CNc1nc(Cl)nc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The InChIKey is QNDWRGNYDVOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O/c1-11-8-13-7(10)14-9(15-8)16-4-2-6(17)12-3-5-16/h2-5H2,1H3,(H,12,17)(H,11,13,14,15).
What are the key properties of 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one has a molecular weight of 256.70 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 80831100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).