2,3-di(pyrimidin-2-yl)pentanal

C13H14N4O — CID 175174368

IUPAC2,3-di(pyrimidin-2-yl)pentanal
SMILESCCC(c1ncccn1)C(C=O)c1ncccn1
InChIInChI=1S/C13H14N4O/c1-2-10(12-14-5-3-6-15-12)11(9-18)13-16-7-4-8-17-13/h3-11H,2H2,1H3
InChIKeyBGOICDAYUSQACO-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.74
Rot. Bonds5

About 2,3-di(pyrimidin-2-yl)pentanal

2,3-di(pyrimidin-2-yl)pentanal (PubChem CID 175174368) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2,3-di(pyrimidin-2-yl)pentanal.

Molecular Properties

Compound Name2,3-di(pyrimidin-2-yl)pentanal
PubChem CID175174368
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2,3-di(pyrimidin-2-yl)pentanal
SMILESCCC(c1ncccn1)C(C=O)c1ncccn1
InChIInChI=1S/C13H14N4O/c1-2-10(12-14-5-3-6-15-12)11(9-18)13-16-7-4-8-17-13/h3-11H,2H2,1H3
InChIKeyBGOICDAYUSQACO-UHFFFAOYSA-N
XLogP1.74
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.74
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 2,3-di(pyrimidin-2-yl)pentanal?
The IUPAC name of 2,3-di(pyrimidin-2-yl)pentanal (CID 175174368) is 2,3-di(pyrimidin-2-yl)pentanal.
What is the SMILES notation for 2,3-di(pyrimidin-2-yl)pentanal?
The canonical SMILES for 2,3-di(pyrimidin-2-yl)pentanal is CCC(c1ncccn1)C(C=O)c1ncccn1.
What is the InChIKey of 2,3-di(pyrimidin-2-yl)pentanal?
The InChIKey is BGOICDAYUSQACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-10(12-14-5-3-6-15-12)11(9-18)13-16-7-4-8-17-13/h3-11H,2H2,1H3.
What are the key properties of 2,3-di(pyrimidin-2-yl)pentanal?
2,3-di(pyrimidin-2-yl)pentanal has a molecular weight of 242.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(pyrimidin-2-yl)pentanal is sourced from PubChem (CID 175174368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).