3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal

C10H9ClN4O — CID 86240807

IUPAC3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
SMILESO=CCCn1cnc(-c2cnc(Cl)nc2)c1
InChIInChI=1S/C10H9ClN4O/c11-10-12-4-8(5-13-10)9-6-15(7-14-9)2-1-3-16/h3-7H,1-2H2
InChIKeyWICVNXSSIAIPPM-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.58
Rot. Bonds4

About 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal

3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal (PubChem CID 86240807) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
PubChem CID86240807
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal
SMILESO=CCCn1cnc(-c2cnc(Cl)nc2)c1
InChIInChI=1S/C10H9ClN4O/c11-10-12-4-8(5-13-10)9-6-15(7-14-9)2-1-3-16/h3-7H,1-2H2
InChIKeyWICVNXSSIAIPPM-UHFFFAOYSA-N
XLogP1.58
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.58
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 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The IUPAC name of 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal (CID 86240807) is 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal.
What is the SMILES notation for 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The canonical SMILES for 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal is O=CCCn1cnc(-c2cnc(Cl)nc2)c1.
What is the InChIKey of 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
The InChIKey is WICVNXSSIAIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-10-12-4-8(5-13-10)9-6-15(7-14-9)2-1-3-16/h3-7H,1-2H2.
What are the key properties of 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal?
3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal has a molecular weight of 236.66 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloropyrimidin-5-yl)imidazol-1-yl]propanal is sourced from PubChem (CID 86240807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).