methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

C18H24N4O4 — CID 55629632

IUPACmethyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)NCc2ccc(N(C)C)nc2)oc1C
InChIInChI=1S/C18H24N4O4/c1-12-15(17(23)25-5)8-14(26-12)11-22(4)18(24)20-10-13-6-7-16(19-9-13)21(2)3/h6-9H,10-11H2,1-5H3,(H,20,24)
InChIKeyZZMARSXXWXZBTK-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.18
Rot. Bonds6

About methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55629632) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55629632
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Namemethyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)NCc2ccc(N(C)C)nc2)oc1C
InChIInChI=1S/C18H24N4O4/c1-12-15(17(23)25-5)8-14(26-12)11-22(4)18(24)20-10-13-6-7-16(19-9-13)21(2)3/h6-9H,10-11H2,1-5H3,(H,20,24)
InChIKeyZZMARSXXWXZBTK-UHFFFAOYSA-N
XLogP2.18
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 55629632) is methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)NCc2ccc(N(C)C)nc2)oc1C.
What is the InChIKey of methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is ZZMARSXXWXZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12-15(17(23)25-5)8-14(26-12)11-22(4)18(24)20-10-13-6-7-16(19-9-13)21(2)3/h6-9H,10-11H2,1-5H3,(H,20,24).
What are the key properties of methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55629632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).