2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide

C11H13ClIN3O3 — CID 114584099

IUPAC2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
SMILESO=C(Cn1cnc(Cl)c(I)c1=O)NC1CCOCC1
InChIInChI=1S/C11H13ClIN3O3/c12-10-9(13)11(18)16(6-14-10)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17)
InChIKeyBIQHHISGSNXKKB-UHFFFAOYSA-N
MW397.60 g/mol
LogP0.80
Rot. Bonds3

About 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide

2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide (PubChem CID 114584099) has the molecular formula C11H13ClIN3O3 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
PubChem CID114584099
Molecular FormulaC11H13ClIN3O3
Molecular Weight397.60 g/mol
Exact Mass396.97
IUPAC Name2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
SMILESO=C(Cn1cnc(Cl)c(I)c1=O)NC1CCOCC1
InChIInChI=1S/C11H13ClIN3O3/c12-10-9(13)11(18)16(6-14-10)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17)
InChIKeyBIQHHISGSNXKKB-UHFFFAOYSA-N
XLogP0.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide (CID 114584099) is 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide is O=C(Cn1cnc(Cl)c(I)c1=O)NC1CCOCC1.
What is the InChIKey of 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The InChIKey is BIQHHISGSNXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClIN3O3/c12-10-9(13)11(18)16(6-14-10)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17).
What are the key properties of 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide has a molecular weight of 397.60 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 114584099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).