dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C25H30N6O7 — CID 168634179

IUPACdimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)COC1
InChIInChI=1S/C25H30N6O7/c1-34-22(32)19-15-38-16-31(20(19)23(33)35-2)18-5-3-17(4-6-18)21-26-24(29-7-11-36-12-8-29)28-25(27-21)30-9-13-37-14-10-30/h3-6H,7-16H2,1-2H3
InChIKeyYLJSHMASCKYWHN-UHFFFAOYSA-N
MW526.55 g/mol
LogP0.61
Rot. Bonds6

About dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634179) has the molecular formula C25H30N6O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634179
Molecular FormulaC25H30N6O7
Molecular Weight526.55 g/mol
Exact Mass526.22
IUPAC Namedimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)COC1
InChIInChI=1S/C25H30N6O7/c1-34-22(32)19-15-38-16-31(20(19)23(33)35-2)18-5-3-17(4-6-18)21-26-24(29-7-11-36-12-8-29)28-25(27-21)30-9-13-37-14-10-30/h3-6H,7-16H2,1-2H3
InChIKeyYLJSHMASCKYWHN-UHFFFAOYSA-N
XLogP0.61
TPSA128.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634160
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
dimethyl 3-[4-(1H-indol-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635297
dimethyl 3-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636123
2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168632814
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634795

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634179) is dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YLJSHMASCKYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O7/c1-34-22(32)19-15-38-16-31(20(19)23(33)35-2)18-5-3-17(4-6-18)21-26-24(29-7-11-36-12-8-29)28-25(27-21)30-9-13-37-14-10-30/h3-6H,7-16H2,1-2H3.
What are the key properties of dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 526.55 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).