6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one

C13H16ClIN2O3 — CID 114583851

IUPAC6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16ClIN2O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2
InChIKeyYFTNLYBZEHBKBJ-UHFFFAOYSA-N
MW410.64 g/mol
LogP2.40
Rot. Bonds1

About 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one

6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one (PubChem CID 114583851) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
PubChem CID114583851
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H16ClIN2O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2
InChIKeyYFTNLYBZEHBKBJ-UHFFFAOYSA-N
XLogP2.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)-5-iodopyrimidin-4-one
CID 113604435
6-Chloro-5-iodo-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
CID 113604457
6-Chloro-5-iodo-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604468
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
CID 114581703
6-Chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582128
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582130
5-Amino-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582568
5,6-Dichloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582996
5,6-Dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582998
5-Bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583424
6-Chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583849
6-Chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583945

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one (CID 114583851) is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one?
The InChIKey is YFTNLYBZEHBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c14-11-10(15)12(18)17(8-16-11)9-1-4-20-13(7-9)2-5-19-6-3-13/h8-9H,1-7H2.
What are the key properties of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one?
6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one has a molecular weight of 410.64 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).