6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

C13H16ClIN2O2 — CID 102899757

IUPAC6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H16ClIN2O2/c14-11-10(15)12(18)17(8-16-11)7-9-3-6-13(19-9)4-1-2-5-13/h8-9H,1-7H2
InChIKeyZLFDXLYNQUSYHI-UHFFFAOYSA-N
MW394.64 g/mol
LogP2.99
Rot. Bonds2

About 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (PubChem CID 102899757) has the molecular formula C13H16ClIN2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
PubChem CID102899757
Molecular FormulaC13H16ClIN2O2
Molecular Weight394.64 g/mol
Exact Mass393.99
IUPAC Name6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H16ClIN2O2/c14-11-10(15)12(18)17(8-16-11)7-9-3-6-13(19-9)4-1-2-5-13/h8-9H,1-7H2
InChIKeyZLFDXLYNQUSYHI-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (CID 102899757) is 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1CCC2(CCCC2)O1.
What is the InChIKey of 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is ZLFDXLYNQUSYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O2/c14-11-10(15)12(18)17(8-16-11)7-9-3-6-13(19-9)4-1-2-5-13/h8-9H,1-7H2.
What are the key properties of 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 394.64 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 102899757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).