1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea

C22H31N7O4 — CID 44516005

IUPAC1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCNCCNC(=O)Nc1ccc(-c2nc(OC3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H31N7O4/c1-23-8-9-24-21(30)25-17-4-2-16(3-5-17)19-26-20(29-10-14-32-15-11-29)28-22(27-19)33-18-6-12-31-13-7-18/h2-5,18,23H,6-15H2,1H3,(H2,24,25,30)
InChIKeyZADDEAYCIVHIFL-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.27
Rot. Bonds8

About 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea

1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 44516005) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID44516005
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC Name1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCNCCNC(=O)Nc1ccc(-c2nc(OC3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H31N7O4/c1-23-8-9-24-21(30)25-17-4-2-16(3-5-17)19-26-20(29-10-14-32-15-11-29)28-22(27-19)33-18-6-12-31-13-7-18/h2-5,18,23H,6-15H2,1H3,(H2,24,25,30)
InChIKeyZADDEAYCIVHIFL-UHFFFAOYSA-N
XLogP1.27
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea;urea
CID 157214383
4-[[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56660109
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67028946
N-[7-(2-aminoanilino)-7-oxoheptyl]-4-[[4-[4-morpholin-4-yl-6-(oxetan-3-yloxy)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 177372606
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
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[2-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)oxy]ethyl]-3-phenylurea
CID 2975111
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585548
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
CID 44516955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea (CID 44516005) is 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea is CNCCNC(=O)Nc1ccc(-c2nc(OC3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is ZADDEAYCIVHIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-23-8-9-24-21(30)25-17-4-2-16(3-5-17)19-26-20(29-10-14-32-15-11-29)28-22(27-19)33-18-6-12-31-13-7-18/h2-5,18,23H,6-15H2,1H3,(H2,24,25,30).
What are the key properties of 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea?
1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 457.54 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 44516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).