1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

C25H36N8O4 — CID 44515081

IUPAC1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C25H36N8O4/c1-31(2)12-9-26-24(34)27-20-5-3-19(4-6-20)21-28-22(30-23(29-21)33-13-15-35-16-14-33)32-10-7-25(8-11-32)36-17-18-37-25/h3-6H,7-18H2,1-2H3,(H2,26,27,34)
InChIKeyJZOASLUFJJDWGC-UHFFFAOYSA-N
MW512.62 g/mol
LogP1.40
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 44515081) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID44515081
Molecular FormulaC25H36N8O4
Molecular Weight512.62 g/mol
Exact Mass512.29
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
SMILESCN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C25H36N8O4/c1-31(2)12-9-26-24(34)27-20-5-3-19(4-6-20)21-28-22(30-23(29-21)33-13-15-35-16-14-33)32-10-7-25(8-11-32)36-17-18-37-25/h3-6H,7-18H2,1-2H3,(H2,26,27,34)
InChIKeyJZOASLUFJJDWGC-UHFFFAOYSA-N
XLogP1.40
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (CID 44515081) is 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is CN(C)CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is JZOASLUFJJDWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-31(2)12-9-26-24(34)27-20-5-3-19(4-6-20)21-28-22(30-23(29-21)33-13-15-35-16-14-33)32-10-7-25(8-11-32)36-17-18-37-25/h3-6H,7-18H2,1-2H3,(H2,26,27,34).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 512.62 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 44515081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).