4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde

C8H5ClN4O — CID 96615646

IUPAC4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(-c2ncc[nH]2)nc1Cl
InChIInChI=1S/C8H5ClN4O/c9-6-5(4-14)3-12-8(13-6)7-10-1-2-11-7/h1-4H,(H,10,11)
InChIKeyXWNLQXVHDXHHOQ-UHFFFAOYSA-N
MW208.61 g/mol
LogP1.33
Rot. Bonds2

About 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde

4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde (PubChem CID 96615646) has the molecular formula C8H5ClN4O and a molecular weight of 208.61 g/mol. Its IUPAC name is 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde
PubChem CID96615646
Molecular FormulaC8H5ClN4O
Molecular Weight208.61 g/mol
Exact Mass208.02
IUPAC Name4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(-c2ncc[nH]2)nc1Cl
InChIInChI=1S/C8H5ClN4O/c9-6-5(4-14)3-12-8(13-6)7-10-1-2-11-7/h1-4H,(H,10,11)
InChIKeyXWNLQXVHDXHHOQ-UHFFFAOYSA-N
XLogP1.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde (CID 96615646) is 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde is O=Cc1cnc(-c2ncc[nH]2)nc1Cl.
What is the InChIKey of 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde?
The InChIKey is XWNLQXVHDXHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O/c9-6-5(4-14)3-12-8(13-6)7-10-1-2-11-7/h1-4H,(H,10,11).
What are the key properties of 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde has a molecular weight of 208.61 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1H-imidazol-2-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 96615646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).