6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one

C10H12ClIN2O2 — CID 114583793

IUPAC6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCOCC1
InChIInChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)5-7-1-3-16-4-2-7/h6-7H,1-5H2
InChIKeyWFNLYKOQXAUGHL-UHFFFAOYSA-N
MW354.58 g/mol
LogP1.93
Rot. Bonds2

About 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one (PubChem CID 114583793) has the molecular formula C10H12ClIN2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one
PubChem CID114583793
Molecular FormulaC10H12ClIN2O2
Molecular Weight354.58 g/mol
Exact Mass353.96
IUPAC Name6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CCOCC1
InChIInChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)5-7-1-3-16-4-2-7/h6-7H,1-5H2
InChIKeyWFNLYKOQXAUGHL-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 51.93
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-(oxan-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one (CID 114583793) is 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1CCOCC1.
What is the InChIKey of 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The InChIKey is WFNLYKOQXAUGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)5-7-1-3-16-4-2-7/h6-7H,1-5H2.
What are the key properties of 6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(oxan-4-ylmethyl)pyrimidin-4-one has a molecular weight of 354.58 g/mol, XLogP of 1.93, 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-(oxan-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).