methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate

C12H12N2O3 — CID 70321625

IUPACmethyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate
SMILESC=C(O)c1cc(C(=O)OC)n2cc(C)cc2n1
InChIInChI=1S/C12H12N2O3/c1-7-4-11-13-9(8(2)15)5-10(12(16)17-3)14(11)6-7/h4-6,15H,2H2,1,3H3
InChIKeyFUGILXUXRXQFOZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate

methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate (PubChem CID 70321625) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate
PubChem CID70321625
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate
SMILESC=C(O)c1cc(C(=O)OC)n2cc(C)cc2n1
InChIInChI=1S/C12H12N2O3/c1-7-4-11-13-9(8(2)15)5-10(12(16)17-3)14(11)6-7/h4-6,15H,2H2,1,3H3
InChIKeyFUGILXUXRXQFOZ-UHFFFAOYSA-N
XLogP1.96
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate (CID 70321625) is methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate is C=C(O)c1cc(C(=O)OC)n2cc(C)cc2n1.
What is the InChIKey of methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate?
The InChIKey is FUGILXUXRXQFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-4-11-13-9(8(2)15)5-10(12(16)17-3)14(11)6-7/h4-6,15H,2H2,1,3H3.
What are the key properties of methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate?
methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxyethenyl)-7-methylpyrrolo[1,2-a]pyrimidine-4-carboxylate is sourced from PubChem (CID 70321625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).