6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

C13H16ClIN2O2S — CID 114583945

IUPAC6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H16ClIN2O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7H2
InChIKeyMULXPXHSJVAKEJ-UHFFFAOYSA-N
MW426.71 g/mol
LogP3.12
Rot. Bonds1

About 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one

6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114583945) has the molecular formula C13H16ClIN2O2S and a molecular weight of 426.71 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114583945
Molecular FormulaC13H16ClIN2O2S
Molecular Weight426.71 g/mol
Exact Mass425.97
IUPAC Name6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H16ClIN2O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7H2
InChIKeyMULXPXHSJVAKEJ-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 53.12
H-Bond Donors ≤ 50
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 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114583945) is 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1C1CCOC2(CCSCC2)C1.
What is the InChIKey of 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is MULXPXHSJVAKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O2S/c14-11-10(15)12(18)17(8-16-11)9-1-4-19-13(7-9)2-5-20-6-3-13/h8-9H,1-7H2.
What are the key properties of 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 426.71 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114583945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).