methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate

C26H29N7O5 — CID 44515696

IUPACmethyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C26H29N7O5/c1-36-23(34)19-4-8-21(9-5-19)28-26(35)27-20-6-2-18(3-7-20)22-29-24(32-10-14-37-15-11-32)31-25(30-22)33-12-16-38-17-13-33/h2-9H,10-17H2,1H3,(H2,27,28,35)
InChIKeyHRRNDHFMTPCCMO-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.64
Rot. Bonds6

About methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate

methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 44515696) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID44515696
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Namemethyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIInChI=1S/C26H29N7O5/c1-36-23(34)19-4-8-21(9-5-19)28-26(35)27-20-6-2-18(3-7-20)22-29-24(32-10-14-37-15-11-32)31-25(30-22)33-12-16-38-17-13-33/h2-9H,10-17H2,1H3,(H2,27,28,35)
InChIKeyHRRNDHFMTPCCMO-UHFFFAOYSA-N
XLogP2.64
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

Gedatolisib
CID 44516953
N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
CID 44473371
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)-phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 44515084
4-(3-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)ureido)-N-methylbenzamide
CID 44516310
1-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea hydrochloride
CID 45379224
N-(2-(dimethylamino)ethyl)-4-(3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)ureido)-N-methylbenzamide hydrochloride
CID 45379226
(R)-1-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea
CID 46864999
(R)-1-(4-(4-isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(4-(3-methylmorpholino)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)urea
CID 46865000
1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-isopropylpiperazine-1-carbonyl)phenyl)urea
CID 46866604
4-(3-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)ureido)-N,N-dimethylbenzamide
CID 46866605
1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea
CID 46884537
1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)urea
CID 46884538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate (CID 44515696) is methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is HRRNDHFMTPCCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-36-23(34)19-4-8-21(9-5-19)28-26(35)27-20-6-2-18(3-7-20)22-29-24(32-10-14-37-15-11-32)31-25(30-22)33-12-16-38-17-13-33/h2-9H,10-17H2,1H3,(H2,27,28,35).
What are the key properties of methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate?
methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 519.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44515696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).