2,4-bis(chloromethyl)-5-nitropyrimidine

C6H5Cl2N3O2 — CID 146195056

IUPAC2,4-bis(chloromethyl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(CCl)nc1CCl
InChIInChI=1S/C6H5Cl2N3O2/c7-1-4-5(11(12)13)3-9-6(2-8)10-4/h3H,1-2H2
InChIKeyXGPKZFOQBMIFCD-UHFFFAOYSA-N
MW222.03 g/mol
LogP1.86
Rot. Bonds3

About 2,4-bis(chloromethyl)-5-nitropyrimidine

2,4-bis(chloromethyl)-5-nitropyrimidine (PubChem CID 146195056) has the molecular formula C6H5Cl2N3O2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 2,4-bis(chloromethyl)-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis(chloromethyl)-5-nitropyrimidine
PubChem CID146195056
Molecular FormulaC6H5Cl2N3O2
Molecular Weight222.03 g/mol
Exact Mass220.98
IUPAC Name2,4-bis(chloromethyl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(CCl)nc1CCl
InChIInChI=1S/C6H5Cl2N3O2/c7-1-4-5(11(12)13)3-9-6(2-8)10-4/h3H,1-2H2
InChIKeyXGPKZFOQBMIFCD-UHFFFAOYSA-N
XLogP1.86
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(chloromethyl)-5-nitropyrimidine?
The IUPAC name of 2,4-bis(chloromethyl)-5-nitropyrimidine (CID 146195056) is 2,4-bis(chloromethyl)-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis(chloromethyl)-5-nitropyrimidine?
The canonical SMILES for 2,4-bis(chloromethyl)-5-nitropyrimidine is O=[N+]([O-])c1cnc(CCl)nc1CCl.
What is the InChIKey of 2,4-bis(chloromethyl)-5-nitropyrimidine?
The InChIKey is XGPKZFOQBMIFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N3O2/c7-1-4-5(11(12)13)3-9-6(2-8)10-4/h3H,1-2H2.
What are the key properties of 2,4-bis(chloromethyl)-5-nitropyrimidine?
2,4-bis(chloromethyl)-5-nitropyrimidine has a molecular weight of 222.03 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(chloromethyl)-5-nitropyrimidine is sourced from PubChem (CID 146195056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).