1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea

C26H31N7O4 — CID 44515083

IUPAC1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31N7O4/c34-14-9-19-1-5-21(6-2-19)27-26(35)28-22-7-3-20(4-8-22)23-29-24(32-10-15-36-16-11-32)31-25(30-23)33-12-17-37-18-13-33/h1-8,34H,9-18H2,(H2,27,28,35)
InChIKeyRGVKBHWXKPSTNQ-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.39
Rot. Bonds7

About 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea (PubChem CID 44515083) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
PubChem CID44515083
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31N7O4/c34-14-9-19-1-5-21(6-2-19)27-26(35)28-22-7-3-20(4-8-22)23-29-24(32-10-15-36-16-11-32)31-25(30-23)33-12-17-37-18-13-33/h1-8,34H,9-18H2,(H2,27,28,35)
InChIKeyRGVKBHWXKPSTNQ-UHFFFAOYSA-N
XLogP2.39
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)aniline
CID 45379087
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)-phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 44515084
1-(4-(4,6-Di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(hydroxymethyl)phenyl)urea
CID 46884525
1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
CID 46884526
(R)-1-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
CID 46884592
(R)-1-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(piperazin-1-yl)phenyl)urea
CID 46884593
1-(4-(4-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)urea
CID 52941322
1-(4-(4-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(hydroxymethyl)phenyl)urea
CID 52949869
1-(4-(4-(3-Oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-hydroxyethyl)phenyl)urea
CID 52950102
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 44513886
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 44513888
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-fluorophenyl)urea
CID 44514201

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea (CID 44515083) is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea is O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea?
The InChIKey is RGVKBHWXKPSTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c34-14-9-19-1-5-21(6-2-19)27-26(35)28-22-7-3-20(4-8-22)23-29-24(32-10-15-36-16-11-32)31-25(30-23)33-12-17-37-18-13-33/h1-8,34H,9-18H2,(H2,27,28,35).
What are the key properties of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea?
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea has a molecular weight of 505.58 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 44515083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).