ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H15Cl2N3O2 — CID 87330363

IUPACethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-2-21-13(20)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,2,5H2,1H3,(H,17,18,19)
InChIKeyKNFPOUHYEWYXPZ-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.95
Rot. Bonds4

About ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 87330363) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID87330363
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Nameethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-2-21-13(20)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,2,5H2,1H3,(H,17,18,19)
InChIKeyKNFPOUHYEWYXPZ-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 87330363) is ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KNFPOUHYEWYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-2-21-13(20)10-7-3-4-8(5-7)11(10)18-12-9(15)6-17-14(16)19-12/h3-4,6-8,10-11H,2,5H2,1H3,(H,17,18,19).
What are the key properties of ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 328.20 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 87330363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).