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

C10H15ClN6O — CID 55136038

IUPAC1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCN(C)c1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C10H15ClN6O/c1-16(2)9-13-8(11)14-10(15-9)17-5-3-7(18)12-4-6-17/h3-6H2,1-2H3,(H,12,18)
InChIKeyQDOLLHNJORWKRX-UHFFFAOYSA-N
MW270.72 g/mol
LogP-0.08
Rot. Bonds2

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

1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (PubChem CID 55136038) has the molecular formula C10H15ClN6O and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
PubChem CID55136038
Molecular FormulaC10H15ClN6O
Molecular Weight270.72 g/mol
Exact Mass270.10
IUPAC Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
SMILESCN(C)c1nc(Cl)nc(N2CCNC(=O)CC2)n1
InChIInChI=1S/C10H15ClN6O/c1-16(2)9-13-8(11)14-10(15-9)17-5-3-7(18)12-4-6-17/h3-6H2,1-2H3,(H,12,18)
InChIKeyQDOLLHNJORWKRX-UHFFFAOYSA-N
XLogP-0.08
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one (CID 55136038) is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is CN(C)c1nc(Cl)nc(N2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
The InChIKey is QDOLLHNJORWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN6O/c1-16(2)9-13-8(11)14-10(15-9)17-5-3-7(18)12-4-6-17/h3-6H2,1-2H3,(H,12,18).
What are the key properties of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one?
1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one has a molecular weight of 270.72 g/mol, XLogP of -0.08, 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-(dimethylamino)-1,3,5-triazin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 55136038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).