methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate

C12H11N3O5 — CID 140991136

IUPACmethyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1=NC=C(c2nc(OC)cc(OC)n2)C1=O
InChIInChI=1S/C12H11N3O5/c1-18-7-4-8(19-2)15-11(14-7)6-5-13-9(10(6)16)12(17)20-3/h4-5H,1-3H3
InChIKeyIJHRLVAEQFDDDM-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.03
Rot. Bonds4

About methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate

methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate (PubChem CID 140991136) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate
PubChem CID140991136
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Namemethyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate
SMILESCOC(=O)C1=NC=C(c2nc(OC)cc(OC)n2)C1=O
InChIInChI=1S/C12H11N3O5/c1-18-7-4-8(19-2)15-11(14-7)6-5-13-9(10(6)16)12(17)20-3/h4-5H,1-3H3
InChIKeyIJHRLVAEQFDDDM-UHFFFAOYSA-N
XLogP0.03
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate (CID 140991136) is methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate is COC(=O)C1=NC=C(c2nc(OC)cc(OC)n2)C1=O.
What is the InChIKey of methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate?
The InChIKey is IJHRLVAEQFDDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-18-7-4-8(19-2)15-11(14-7)6-5-13-9(10(6)16)12(17)20-3/h4-5H,1-3H3.
What are the key properties of methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate?
methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate has a molecular weight of 277.24 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-dimethoxypyrimidin-2-yl)-3-oxopyrrole-2-carboxylate is sourced from PubChem (CID 140991136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).