3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one

C9H6ClIN4O — CID 103054600

IUPAC3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cnc(Cl)cn1
InChIInChI=1S/C9H6ClIN4O/c10-8-3-13-6(1-14-8)4-15-5-12-2-7(11)9(15)16/h1-3,5H,4H2
InChIKeyCOIIYWURRYPRBX-UHFFFAOYSA-N
MW348.53 g/mol
LogP1.34
Rot. Bonds2

About 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one

3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 103054600) has the molecular formula C9H6ClIN4O and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID103054600
Molecular FormulaC9H6ClIN4O
Molecular Weight348.53 g/mol
Exact Mass347.93
IUPAC Name3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cnc(Cl)cn1
InChIInChI=1S/C9H6ClIN4O/c10-8-3-13-6(1-14-8)4-15-5-12-2-7(11)9(15)16/h1-3,5H,4H2
InChIKeyCOIIYWURRYPRBX-UHFFFAOYSA-N
XLogP1.34
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one (CID 103054600) is 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1cnc(Cl)cn1.
What is the InChIKey of 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is COIIYWURRYPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIN4O/c10-8-3-13-6(1-14-8)4-15-5-12-2-7(11)9(15)16/h1-3,5H,4H2.
What are the key properties of 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one?
3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 348.53 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrazin-2-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 103054600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).