4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde

C8H6Cl2N2O — CID 46941487

IUPAC4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(C2CC2)nc1Cl
InChIInChI=1S/C8H6Cl2N2O/c9-6-5(3-13)7(10)12-8(11-6)4-1-2-4/h3-4H,1-2H2
InChIKeyGQHMQHMPAVEDMZ-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.47
Rot. Bonds2

About 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde

4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde (PubChem CID 46941487) has the molecular formula C8H6Cl2N2O and a molecular weight of 217.05 g/mol. Its IUPAC name is 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde
PubChem CID46941487
Molecular FormulaC8H6Cl2N2O
Molecular Weight217.05 g/mol
Exact Mass215.99
IUPAC Name4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)nc(C2CC2)nc1Cl
InChIInChI=1S/C8H6Cl2N2O/c9-6-5(3-13)7(10)12-8(11-6)4-1-2-4/h3-4H,1-2H2
InChIKeyGQHMQHMPAVEDMZ-UHFFFAOYSA-N
XLogP2.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde?
The IUPAC name of 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde (CID 46941487) is 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde is O=Cc1c(Cl)nc(C2CC2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde?
The InChIKey is GQHMQHMPAVEDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O/c9-6-5(3-13)7(10)12-8(11-6)4-1-2-4/h3-4H,1-2H2.
What are the key properties of 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde?
4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde has a molecular weight of 217.05 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-cyclopropylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 46941487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).