1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one

C9H12ClN5O2 — CID 55136037

IUPAC1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESCOc1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C9H12ClN5O2/c1-17-9-13-7(10)12-8(14-9)15-4-2-6(16)11-3-5-15/h2-5H2,1H3,(H,11,16)
InChIKeyDIVXFEPWJXBYHG-UHFFFAOYSA-N
MW257.68 g/mol
LogP-0.14
Rot. Bonds2

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

1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (PubChem CID 55136037) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
PubChem CID55136037
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESCOc1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C9H12ClN5O2/c1-17-9-13-7(10)12-8(14-9)15-4-2-6(16)11-3-5-15/h2-5H2,1H3,(H,11,16)
InChIKeyDIVXFEPWJXBYHG-UHFFFAOYSA-N
XLogP-0.14
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-propylamino]-N-methylacetamide
CID 55124549
1-[4-(4-Chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 55124643
3-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-N-propylpropanamide
CID 55125563
1-[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
CID 55136038
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]-N-propylacetamide
CID 62857010
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylpropanamide
CID 62857077
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-methylamino]-N-ethylacetamide
CID 62857854
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-ethylamino]-N-ethylacetamide
CID 62858007
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]-N-propylacetamide
CID 62858047
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylpropanamide
CID 62858150
N-butan-2-yl-3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanamide
CID 62858232
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62858233

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (CID 55136037) is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is COc1nc(Cl)nc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The InChIKey is DIVXFEPWJXBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c1-17-9-13-7(10)12-8(14-9)15-4-2-6(16)11-3-5-15/h2-5H2,1H3,(H,11,16).
What are the key properties of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one has a molecular weight of 257.68 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 55136037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).