2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal

C10H9ClN4O — CID 87844827

IUPAC2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
SMILESCC(C=O)n1cnc(-c2cnc(Cl)nc2)c1
InChIInChI=1S/C10H9ClN4O/c1-7(5-16)15-4-9(14-6-15)8-2-12-10(11)13-3-8/h2-7H,1H3
InChIKeyYGMCLLPTUFQSFB-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal

2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal (PubChem CID 87844827) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal.

Molecular Properties

Compound Name2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
PubChem CID87844827
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
SMILESCC(C=O)n1cnc(-c2cnc(Cl)nc2)c1
InChIInChI=1S/C10H9ClN4O/c1-7(5-16)15-4-9(14-6-15)8-2-12-10(11)13-3-8/h2-7H,1H3
InChIKeyYGMCLLPTUFQSFB-UHFFFAOYSA-N
XLogP1.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The IUPAC name of 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal (CID 87844827) is 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal.
What is the SMILES notation for 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The canonical SMILES for 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal is CC(C=O)n1cnc(-c2cnc(Cl)nc2)c1.
What is the InChIKey of 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The InChIKey is YGMCLLPTUFQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-7(5-16)15-4-9(14-6-15)8-2-12-10(11)13-3-8/h2-7H,1H3.
What are the key properties of 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal has a molecular weight of 236.66 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal is sourced from PubChem (CID 87844827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).