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

C11H12IN5O — CID 103057459

IUPAC3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1cnc(Cn2cncc(I)c2=O)cn1
InChIInChI=1S/C11H12IN5O/c1-2-14-10-5-15-8(3-16-10)6-17-7-13-4-9(12)11(17)18/h3-5,7H,2,6H2,1H3,(H,14,16)
InChIKeyWSWXZZSTMWZRSK-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.12
Rot. Bonds4

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

3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one (PubChem CID 103057459) has the molecular formula C11H12IN5O and a molecular weight of 357.16 g/mol. Its IUPAC name is 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one
PubChem CID103057459
Molecular FormulaC11H12IN5O
Molecular Weight357.16 g/mol
Exact Mass357.01
IUPAC Name3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1cnc(Cn2cncc(I)c2=O)cn1
InChIInChI=1S/C11H12IN5O/c1-2-14-10-5-15-8(3-16-10)6-17-7-13-4-9(12)11(17)18/h3-5,7H,2,6H2,1H3,(H,14,16)
InChIKeyWSWXZZSTMWZRSK-UHFFFAOYSA-N
XLogP1.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one (CID 103057459) is 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one is CCNc1cnc(Cn2cncc(I)c2=O)cn1.
What is the InChIKey of 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is WSWXZZSTMWZRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O/c1-2-14-10-5-15-8(3-16-10)6-17-7-13-4-9(12)11(17)18/h3-5,7H,2,6H2,1H3,(H,14,16).
What are the key properties of 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one?
3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 357.16 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)pyrazin-2-yl]methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 103057459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).