5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine

C9H11ClFN3 — CID 164645238

IUPAC5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine
SMILESCC/C=C/CNc1nc(F)ncc1Cl
InChIInChI=1S/C9H11ClFN3/c1-2-3-4-5-12-8-7(10)6-13-9(11)14-8/h3-4,6H,2,5H2,1H3,(H,12,13,14)/b4-3+
InChIKeyWSEVAPAIEXCTKB-ONEGZZNKSA-N
MW215.66 g/mol
LogP2.65
Rot. Bonds4

About 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine

5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine (PubChem CID 164645238) has the molecular formula C9H11ClFN3 and a molecular weight of 215.66 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine
PubChem CID164645238
Molecular FormulaC9H11ClFN3
Molecular Weight215.66 g/mol
Exact Mass215.06
IUPAC Name5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine
SMILESCC/C=C/CNc1nc(F)ncc1Cl
InChIInChI=1S/C9H11ClFN3/c1-2-3-4-5-12-8-7(10)6-13-9(11)14-8/h3-4,6H,2,5H2,1H3,(H,12,13,14)/b4-3+
InChIKeyWSEVAPAIEXCTKB-ONEGZZNKSA-N
XLogP2.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine (CID 164645238) is 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine is CC/C=C/CNc1nc(F)ncc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine?
The InChIKey is WSEVAPAIEXCTKB-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11ClFN3/c1-2-3-4-5-12-8-7(10)6-13-9(11)14-8/h3-4,6H,2,5H2,1H3,(H,12,13,14)/b4-3+.
What are the key properties of 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine?
5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine has a molecular weight of 215.66 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[(E)-pent-2-enyl]pyrimidin-4-amine is sourced from PubChem (CID 164645238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).