1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane

C12H19ClN4O — CID 63627058

IUPAC1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C12H19ClN4O/c1-3-18-12-15-10(13)14-11(16-12)17-7-4-5-9(2)6-8-17/h9H,3-8H2,1-2H3
InChIKeyVRPPTXNBEXGCJJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane

1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane (PubChem CID 63627058) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane
PubChem CID63627058
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C12H19ClN4O/c1-3-18-12-15-10(13)14-11(16-12)17-7-4-5-9(2)6-8-17/h9H,3-8H2,1-2H3
InChIKeyVRPPTXNBEXGCJJ-UHFFFAOYSA-N
XLogP2.55
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane (CID 63627058) is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane.
What is the SMILES notation for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The canonical SMILES for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane is CCOc1nc(Cl)nc(N2CCCC(C)CC2)n1.
What is the InChIKey of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The InChIKey is VRPPTXNBEXGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-3-18-12-15-10(13)14-11(16-12)17-7-4-5-9(2)6-8-17/h9H,3-8H2,1-2H3.
What are the key properties of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane?
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane has a molecular weight of 270.76 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-4-methylazepane is sourced from PubChem (CID 63627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).