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

C20H26N4O6 — CID 168633245

IUPACdimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NN2CCN(C)CC2)COC1
InChIInChI=1S/C20H26N4O6/c1-22-8-10-23(11-9-22)21-18(25)14-6-4-5-7-16(14)24-13-30-12-15(19(26)28-2)17(24)20(27)29-3/h4-7H,8-13H2,1-3H3,(H,21,25)
InChIKeyZODZXRYJQSAMPC-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.03
Rot. Bonds5

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

dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633245) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633245
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Namedimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NN2CCN(C)CC2)COC1
InChIInChI=1S/C20H26N4O6/c1-22-8-10-23(11-9-22)21-18(25)14-6-4-5-7-16(14)24-13-30-12-15(19(26)28-2)17(24)20(27)29-3/h4-7H,8-13H2,1-3H3,(H,21,25)
InChIKeyZODZXRYJQSAMPC-UHFFFAOYSA-N
XLogP-0.03
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633245) is dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NN2CCN(C)CC2)COC1.
What is the InChIKey of dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZODZXRYJQSAMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-22-8-10-23(11-9-22)21-18(25)14-6-4-5-7-16(14)24-13-30-12-15(19(26)28-2)17(24)20(27)29-3/h4-7H,8-13H2,1-3H3,(H,21,25).
What are the key properties of dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).