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

C7H5ClF3IN2O2 — CID 114584150

IUPAC6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCOC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2O2/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2H2
InChIKeyYXCOHEBYOMQEOE-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.04
Rot. Bonds3

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

6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (PubChem CID 114584150) has the molecular formula C7H5ClF3IN2O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
PubChem CID114584150
Molecular FormulaC7H5ClF3IN2O2
Molecular Weight368.48 g/mol
Exact Mass367.90
IUPAC Name6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCOC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2O2/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2H2
InChIKeyYXCOHEBYOMQEOE-UHFFFAOYSA-N
XLogP2.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114583720
6-Chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583765
6-Chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114583777
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (CID 114584150) is 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCOC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The InChIKey is YXCOHEBYOMQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3IN2O2/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2H2.
What are the key properties of 6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one has a molecular weight of 368.48 g/mol, XLogP of 2.04, 3 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-(trifluoromethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114584150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).