4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine

C28H44ClN11O4 — CID 45133473

IUPAC4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
SMILESC1CCCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1.Clc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H28N6O2.C11H16ClN5O2/c1-2-4-6-21(5-3-1)15-18-16(22-7-11-24-12-8-22)20-17(19-15)23-9-13-25-14-10-23;12-9-13-10(16-1-5-18-6-2-16)15-11(14-9)17-3-7-19-8-4-17/h1-14H2;1-8H2
InChIKeyVVWPGEHGPFZPTH-UHFFFAOYSA-N
MW634.19 g/mol
LogP1.12
Rot. Bonds5

About 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine

4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine (PubChem CID 45133473) has the molecular formula C28H44ClN11O4 and a molecular weight of 634.19 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
PubChem CID45133473
Molecular FormulaC28H44ClN11O4
Molecular Weight634.19 g/mol
Exact Mass633.33
IUPAC Name4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
SMILESC1CCCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1.Clc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H28N6O2.C11H16ClN5O2/c1-2-4-6-21(5-3-1)15-18-16(22-7-11-24-12-8-22)20-17(19-15)23-9-13-25-14-10-23;12-9-13-10(16-1-5-18-6-2-16)15-11(14-9)17-3-7-19-8-4-17/h1-14H2;1-8H2
InChIKeyVVWPGEHGPFZPTH-UHFFFAOYSA-N
XLogP1.12
TPSA130.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine?
The IUPAC name of 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine (CID 45133473) is 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine.
What is the SMILES notation for 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine?
The canonical SMILES for 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine is C1CCCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1.Clc1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine?
The InChIKey is VVWPGEHGPFZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.C11H16ClN5O2/c1-2-4-6-21(5-3-1)15-18-16(22-7-11-24-12-8-22)20-17(19-15)23-9-13-25-14-10-23;12-9-13-10(16-1-5-18-6-2-16)15-11(14-9)17-3-7-19-8-4-17/h1-14H2;1-8H2.
What are the key properties of 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine?
4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine has a molecular weight of 634.19 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine is sourced from PubChem (CID 45133473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).