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

C11H17ClN4O — CID 63626889

IUPAC1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C11H17ClN4O/c1-8-4-3-6-16(7-5-8)10-13-9(12)14-11(15-10)17-2/h8H,3-7H2,1-2H3
InChIKeyUOIARDUNVILONU-UHFFFAOYSA-N
MW256.74 g/mol
LogP2.16
Rot. Bonds2

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

1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane (PubChem CID 63626889) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane
PubChem CID63626889
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCOc1nc(Cl)nc(N2CCCC(C)CC2)n1
InChIInChI=1S/C11H17ClN4O/c1-8-4-3-6-16(7-5-8)10-13-9(12)14-11(15-10)17-2/h8H,3-7H2,1-2H3
InChIKeyUOIARDUNVILONU-UHFFFAOYSA-N
XLogP2.16
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 52.16
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-methoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The IUPAC name of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane (CID 63626889) is 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane.
What is the SMILES notation for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The canonical SMILES for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane is COc1nc(Cl)nc(N2CCCC(C)CC2)n1.
What is the InChIKey of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane?
The InChIKey is UOIARDUNVILONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-8-4-3-6-16(7-5-8)10-13-9(12)14-11(15-10)17-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane?
1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane has a molecular weight of 256.74 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-4-methylazepane is sourced from PubChem (CID 63626889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).