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

C14H18ClIN2O2 — CID 114583849

IUPAC6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H18ClIN2O2/c15-12-11(16)13(19)18(9-17-12)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyBTDYSUJQRNJCCM-UHFFFAOYSA-N
MW408.67 g/mol
LogP3.56
Rot. Bonds1

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

6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (PubChem CID 114583849) has the molecular formula C14H18ClIN2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
PubChem CID114583849
Molecular FormulaC14H18ClIN2O2
Molecular Weight408.67 g/mol
Exact Mass408.01
IUPAC Name6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H18ClIN2O2/c15-12-11(16)13(19)18(9-17-12)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2
InChIKeyBTDYSUJQRNJCCM-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 53.56
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[5.5]undecan-4-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one (CID 114583849) is 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1C1CCOC2(CCCCC2)C1.
What is the InChIKey of 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
The InChIKey is BTDYSUJQRNJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O2/c15-12-11(16)13(19)18(9-17-12)10-4-7-20-14(8-10)5-2-1-3-6-14/h9-10H,1-8H2.
What are the key properties of 6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one?
6-chloro-5-iodo-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one has a molecular weight of 408.67 g/mol, XLogP of 3.56, 1 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[5.5]undecan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 114583849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).