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

C31H32N8O4 — CID 44516955

IUPAC1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)Cc2ccccn2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H32N8O4/c40-27(21-26-3-1-2-12-32-26)22-4-8-24(9-5-22)33-31(41)34-25-10-6-23(7-11-25)28-35-29(38-13-17-42-18-14-38)37-30(36-28)39-15-19-43-20-16-39/h1-12H,13-21H2,(H2,33,34,41)
InChIKeyBHOYNLUSXYOINC-UHFFFAOYSA-N
MW580.65 g/mol
LogP3.68
Rot. Bonds8

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

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea (PubChem CID 44516955) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
PubChem CID44516955
Molecular FormulaC31H32N8O4
Molecular Weight580.65 g/mol
Exact Mass580.25
IUPAC Name1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)Cc2ccccn2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C31H32N8O4/c40-27(21-26-3-1-2-12-32-26)22-4-8-24(9-5-22)33-31(41)34-25-10-6-23(7-11-25)28-35-29(38-13-17-42-18-14-38)37-30(36-28)39-15-19-43-20-16-39/h1-12H,13-21H2,(H2,33,34,41)
InChIKeyBHOYNLUSXYOINC-UHFFFAOYSA-N
XLogP3.68
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 66585720
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-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
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-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834
1-[4-[4-(2-methylimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea
CID 67439593
1-(4-fluorophenyl)-3-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 66585746
1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 66585783

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-pyridin-2-ylacetyl)phenyl]urea?
The IUPAC name of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea (CID 44516955) is 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)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-pyridin-2-ylacetyl)phenyl]urea?
The canonical SMILES for 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea is O=C(Nc1ccc(C(=O)Cc2ccccn2)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-pyridin-2-ylacetyl)phenyl]urea?
The InChIKey is BHOYNLUSXYOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O4/c40-27(21-26-3-1-2-12-32-26)22-4-8-24(9-5-22)33-31(41)34-25-10-6-23(7-11-25)28-35-29(38-13-17-42-18-14-38)37-30(36-28)39-15-19-43-20-16-39/h1-12H,13-21H2,(H2,33,34,41).
What are the key properties of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea?
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea has a molecular weight of 580.65 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-pyridin-2-ylacetyl)phenyl]urea is sourced from PubChem (CID 44516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).