prop-2-enyl pyrimidine-5-carboxylate

C8H8N2O2 — CID 67459834

IUPACprop-2-enyl pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cncnc1
InChIInChI=1S/C8H8N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h2,4-6H,1,3H2
InChIKeyIIRUPDHPSABZGU-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.82
Rot. Bonds3

About prop-2-enyl pyrimidine-5-carboxylate

prop-2-enyl pyrimidine-5-carboxylate (PubChem CID 67459834) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is prop-2-enyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl pyrimidine-5-carboxylate
PubChem CID67459834
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Nameprop-2-enyl pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1cncnc1
InChIInChI=1S/C8H8N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h2,4-6H,1,3H2
InChIKeyIIRUPDHPSABZGU-UHFFFAOYSA-N
XLogP0.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl pyrimidine-5-carboxylate (CID 67459834) is prop-2-enyl pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl pyrimidine-5-carboxylate is C=CCOC(=O)c1cncnc1.
What is the InChIKey of prop-2-enyl pyrimidine-5-carboxylate?
The InChIKey is IIRUPDHPSABZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h2,4-6H,1,3H2.
What are the key properties of prop-2-enyl pyrimidine-5-carboxylate?
prop-2-enyl pyrimidine-5-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl pyrimidine-5-carboxylate is sourced from PubChem (CID 67459834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).