2,5-dichloro-4-prop-2-ynoxypyrimidine

C7H4Cl2N2O — CID 79632254

IUPAC2,5-dichloro-4-prop-2-ynoxypyrimidine
SMILESC#CCOc1nc(Cl)ncc1Cl
InChIInChI=1S/C7H4Cl2N2O/c1-2-3-12-6-5(8)4-10-7(9)11-6/h1,4H,3H2
InChIKeyDSHXFAQWUPMYLM-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.80
Rot. Bonds2

About 2,5-dichloro-4-prop-2-ynoxypyrimidine

2,5-dichloro-4-prop-2-ynoxypyrimidine (PubChem CID 79632254) has the molecular formula C7H4Cl2N2O and a molecular weight of 203.03 g/mol. Its IUPAC name is 2,5-dichloro-4-prop-2-ynoxypyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-prop-2-ynoxypyrimidine
PubChem CID79632254
Molecular FormulaC7H4Cl2N2O
Molecular Weight203.03 g/mol
Exact Mass201.97
IUPAC Name2,5-dichloro-4-prop-2-ynoxypyrimidine
SMILESC#CCOc1nc(Cl)ncc1Cl
InChIInChI=1S/C7H4Cl2N2O/c1-2-3-12-6-5(8)4-10-7(9)11-6/h1,4H,3H2
InChIKeyDSHXFAQWUPMYLM-UHFFFAOYSA-N
XLogP1.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-prop-2-ynoxypyrimidine?
The IUPAC name of 2,5-dichloro-4-prop-2-ynoxypyrimidine (CID 79632254) is 2,5-dichloro-4-prop-2-ynoxypyrimidine.
What is the SMILES notation for 2,5-dichloro-4-prop-2-ynoxypyrimidine?
The canonical SMILES for 2,5-dichloro-4-prop-2-ynoxypyrimidine is C#CCOc1nc(Cl)ncc1Cl.
What is the InChIKey of 2,5-dichloro-4-prop-2-ynoxypyrimidine?
The InChIKey is DSHXFAQWUPMYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O/c1-2-3-12-6-5(8)4-10-7(9)11-6/h1,4H,3H2.
What are the key properties of 2,5-dichloro-4-prop-2-ynoxypyrimidine?
2,5-dichloro-4-prop-2-ynoxypyrimidine has a molecular weight of 203.03 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-prop-2-ynoxypyrimidine is sourced from PubChem (CID 79632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).