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

C9H7ClN4O — CID 103054568

IUPAC3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cnc(Cl)cn1
InChIInChI=1S/C9H7ClN4O/c10-8-4-12-7(3-13-8)5-14-6-11-2-1-9(14)15/h1-4,6H,5H2
InChIKeyCTIRDCDACRCZDG-UHFFFAOYSA-N
MW222.64 g/mol
LogP0.74
Rot. Bonds2

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

3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one (PubChem CID 103054568) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one
PubChem CID103054568
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cnc(Cl)cn1
InChIInChI=1S/C9H7ClN4O/c10-8-4-12-7(3-13-8)5-14-6-11-2-1-9(14)15/h1-4,6H,5H2
InChIKeyCTIRDCDACRCZDG-UHFFFAOYSA-N
XLogP0.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one (CID 103054568) is 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1cnc(Cl)cn1.
What is the InChIKey of 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one?
The InChIKey is CTIRDCDACRCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-8-4-12-7(3-13-8)5-14-6-11-2-1-9(14)15/h1-4,6H,5H2.
What are the key properties of 3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one?
3-[(5-chloropyrazin-2-yl)methyl]pyrimidin-4-one has a molecular weight of 222.64 g/mol, XLogP of 0.74, 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]pyrimidin-4-one is sourced from PubChem (CID 103054568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).