6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H7ClF3IN2O2 — CID 114584133

IUPAC6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H7ClF3IN2O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3H2
InChIKeyLGCHYGWCELJMJD-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.08
Rot. Bonds4

About 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114584133) has the molecular formula C8H7ClF3IN2O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114584133
Molecular FormulaC8H7ClF3IN2O2
Molecular Weight382.51 g/mol
Exact Mass381.92
IUPAC Name6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H7ClF3IN2O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3H2
InChIKeyLGCHYGWCELJMJD-UHFFFAOYSA-N
XLogP2.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66309498
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310778
5-Iodo-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66340651
6-Chloro-5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705731
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
6-Chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582437
5,6-Dichloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583273
5,6-Dichloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114583292
5-Bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583703
6-Chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583791
6-Chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
CID 114583931
6-Chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114584150

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114584133) is 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCOCC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is LGCHYGWCELJMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3IN2O2/c9-6-5(13)7(16)15(4-14-6)1-2-17-3-8(10,11)12/h4H,1-3H2.
What are the key properties of 6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 382.51 g/mol, XLogP of 2.08, 4 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-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114584133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).