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

C13H21ClN4O — CID 63626351

IUPAC1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)nc(OC(C)C)n2)CC1
InChIInChI=1S/C13H21ClN4O/c1-9(2)19-13-16-11(14)15-12(17-13)18-7-4-5-10(3)6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyUJLUBZWKDPVUPT-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.94
Rot. Bonds3

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

1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane (PubChem CID 63626351) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane
PubChem CID63626351
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)nc(OC(C)C)n2)CC1
InChIInChI=1S/C13H21ClN4O/c1-9(2)19-13-16-11(14)15-12(17-13)18-7-4-5-10(3)6-8-18/h9-10H,4-8H2,1-3H3
InChIKeyUJLUBZWKDPVUPT-UHFFFAOYSA-N
XLogP2.94
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.94
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-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane?
The IUPAC name of 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane (CID 63626351) is 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane.
What is the SMILES notation for 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane?
The canonical SMILES for 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane is CC1CCCN(c2nc(Cl)nc(OC(C)C)n2)CC1.
What is the InChIKey of 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane?
The InChIKey is UJLUBZWKDPVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-9(2)19-13-16-11(14)15-12(17-13)18-7-4-5-10(3)6-8-18/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane?
1-(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane has a molecular weight of 284.79 g/mol, XLogP of 2.94, 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-propan-2-yloxy-1,3,5-triazin-2-yl)-4-methylazepane is sourced from PubChem (CID 63626351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).