4,6-dichloro-5-isocyanatopyrimidine

C5HCl2N3O — CID 12525405

IUPAC4,6-dichloro-5-isocyanatopyrimidine
SMILESO=C=Nc1c(Cl)ncnc1Cl
InChIInChI=1S/C5HCl2N3O/c6-4-3(10-2-11)5(7)9-1-8-4/h1H
InChIKeyCXLOTMDVVLUQKB-UHFFFAOYSA-N
MW189.99 g/mol
LogP1.75
Rot. Bonds1

About 4,6-dichloro-5-isocyanatopyrimidine

4,6-dichloro-5-isocyanatopyrimidine (PubChem CID 12525405) has the molecular formula C5HCl2N3O and a molecular weight of 189.99 g/mol. Its IUPAC name is 4,6-dichloro-5-isocyanatopyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-isocyanatopyrimidine
PubChem CID12525405
Molecular FormulaC5HCl2N3O
Molecular Weight189.99 g/mol
Exact Mass188.95
IUPAC Name4,6-dichloro-5-isocyanatopyrimidine
SMILESO=C=Nc1c(Cl)ncnc1Cl
InChIInChI=1S/C5HCl2N3O/c6-4-3(10-2-11)5(7)9-1-8-4/h1H
InChIKeyCXLOTMDVVLUQKB-UHFFFAOYSA-N
XLogP1.75
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.99
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-isocyanatopyrimidine?
The IUPAC name of 4,6-dichloro-5-isocyanatopyrimidine (CID 12525405) is 4,6-dichloro-5-isocyanatopyrimidine.
What is the SMILES notation for 4,6-dichloro-5-isocyanatopyrimidine?
The canonical SMILES for 4,6-dichloro-5-isocyanatopyrimidine is O=C=Nc1c(Cl)ncnc1Cl.
What is the InChIKey of 4,6-dichloro-5-isocyanatopyrimidine?
The InChIKey is CXLOTMDVVLUQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl2N3O/c6-4-3(10-2-11)5(7)9-1-8-4/h1H.
What are the key properties of 4,6-dichloro-5-isocyanatopyrimidine?
4,6-dichloro-5-isocyanatopyrimidine has a molecular weight of 189.99 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-isocyanatopyrimidine is sourced from PubChem (CID 12525405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).