4,6-dichloro-5-prop-2-ynylpyrimidine

C7H4Cl2N2 — CID 130115592

IUPAC4,6-dichloro-5-prop-2-ynylpyrimidine
SMILESC#CCc1c(Cl)ncnc1Cl
InChIInChI=1S/C7H4Cl2N2/c1-2-3-5-6(8)10-4-11-7(5)9/h1,4H,3H2
InChIKeyCXMCNXGDUTZEJN-UHFFFAOYSA-N
MW187.03 g/mol
LogP1.96
Rot. Bonds1

About 4,6-dichloro-5-prop-2-ynylpyrimidine

4,6-dichloro-5-prop-2-ynylpyrimidine (PubChem CID 130115592) has the molecular formula C7H4Cl2N2 and a molecular weight of 187.03 g/mol. Its IUPAC name is 4,6-dichloro-5-prop-2-ynylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-prop-2-ynylpyrimidine
PubChem CID130115592
Molecular FormulaC7H4Cl2N2
Molecular Weight187.03 g/mol
Exact Mass185.98
IUPAC Name4,6-dichloro-5-prop-2-ynylpyrimidine
SMILESC#CCc1c(Cl)ncnc1Cl
InChIInChI=1S/C7H4Cl2N2/c1-2-3-5-6(8)10-4-11-7(5)9/h1,4H,3H2
InChIKeyCXMCNXGDUTZEJN-UHFFFAOYSA-N
XLogP1.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,6-dichloro-5-prop-2-ynylpyrimidine?
The IUPAC name of 4,6-dichloro-5-prop-2-ynylpyrimidine (CID 130115592) is 4,6-dichloro-5-prop-2-ynylpyrimidine.
What is the SMILES notation for 4,6-dichloro-5-prop-2-ynylpyrimidine?
The canonical SMILES for 4,6-dichloro-5-prop-2-ynylpyrimidine is C#CCc1c(Cl)ncnc1Cl.
What is the InChIKey of 4,6-dichloro-5-prop-2-ynylpyrimidine?
The InChIKey is CXMCNXGDUTZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2/c1-2-3-5-6(8)10-4-11-7(5)9/h1,4H,3H2.
What are the key properties of 4,6-dichloro-5-prop-2-ynylpyrimidine?
4,6-dichloro-5-prop-2-ynylpyrimidine has a molecular weight of 187.03 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-prop-2-ynylpyrimidine is sourced from PubChem (CID 130115592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).