4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde

C10H10ClN5O — CID 106196611

IUPAC4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCC(Nc1ncnc(Cl)c1C=O)c1ncc[nH]1
InChIInChI=1S/C10H10ClN5O/c1-6(9-12-2-3-13-9)16-10-7(4-17)8(11)14-5-15-10/h2-6H,1H3,(H,12,13)(H,14,15,16)
InChIKeyOOCXKANXUJSKHH-UHFFFAOYSA-N
MW251.68 g/mol
LogP1.84
Rot. Bonds4

About 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 106196611) has the molecular formula C10H10ClN5O and a molecular weight of 251.68 g/mol. Its IUPAC name is 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID106196611
Molecular FormulaC10H10ClN5O
Molecular Weight251.68 g/mol
Exact Mass251.06
IUPAC Name4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCC(Nc1ncnc(Cl)c1C=O)c1ncc[nH]1
InChIInChI=1S/C10H10ClN5O/c1-6(9-12-2-3-13-9)16-10-7(4-17)8(11)14-5-15-10/h2-6H,1H3,(H,12,13)(H,14,15,16)
InChIKeyOOCXKANXUJSKHH-UHFFFAOYSA-N
XLogP1.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde (CID 106196611) is 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde is CC(Nc1ncnc(Cl)c1C=O)c1ncc[nH]1.
What is the InChIKey of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is OOCXKANXUJSKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O/c1-6(9-12-2-3-13-9)16-10-7(4-17)8(11)14-5-15-10/h2-6H,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 251.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106196611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).