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

C11H16ClN5O2 — CID 65363708

IUPAC4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
SMILESCCCOc1nc(Cl)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C11H16ClN5O2/c1-2-6-19-11-15-9(12)14-10(16-11)17-5-3-4-13-8(18)7-17/h2-7H2,1H3,(H,13,18)
InChIKeyJAFOMNXGFPXRGI-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.64
Rot. Bonds4

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

4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one (PubChem CID 65363708) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
PubChem CID65363708
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
SMILESCCCOc1nc(Cl)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C11H16ClN5O2/c1-2-6-19-11-15-9(12)14-10(16-11)17-5-3-4-13-8(18)7-17/h2-7H2,1H3,(H,13,18)
InChIKeyJAFOMNXGFPXRGI-UHFFFAOYSA-N
XLogP0.64
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one (CID 65363708) is 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one is CCCOc1nc(Cl)nc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one?
The InChIKey is JAFOMNXGFPXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-2-6-19-11-15-9(12)14-10(16-11)17-5-3-4-13-8(18)7-17/h2-7H2,1H3,(H,13,18).
What are the key properties of 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one?
4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one has a molecular weight of 285.74 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 65363708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).