4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde

C9H8ClN5O — CID 106195239

IUPAC4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1ncc[nH]1
InChIInChI=1S/C9H8ClN5O/c10-8-6(4-16)9(15-5-14-8)13-3-7-11-1-2-12-7/h1-2,4-5H,3H2,(H,11,12)(H,13,14,15)
InChIKeyCHDBRFMPCOXFCD-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.28
Rot. Bonds4

About 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde (PubChem CID 106195239) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde
PubChem CID106195239
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCc1ncc[nH]1
InChIInChI=1S/C9H8ClN5O/c10-8-6(4-16)9(15-5-14-8)13-3-7-11-1-2-12-7/h1-2,4-5H,3H2,(H,11,12)(H,13,14,15)
InChIKeyCHDBRFMPCOXFCD-UHFFFAOYSA-N
XLogP1.28
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.28
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-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde (CID 106195239) is 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCc1ncc[nH]1.
What is the InChIKey of 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is CHDBRFMPCOXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-8-6(4-16)9(15-5-14-8)13-3-7-11-1-2-12-7/h1-2,4-5H,3H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 237.65 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1H-imidazol-2-ylmethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106195239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).