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

C9H9ClF3IN2O2 — CID 114583791

IUPAC6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9ClF3IN2O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4H2
InChIKeyIDJQQDVQIWAOJE-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.47
Rot. Bonds5

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

6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114583791) has the molecular formula C9H9ClF3IN2O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114583791
Molecular FormulaC9H9ClF3IN2O2
Molecular Weight396.53 g/mol
Exact Mass395.93
IUPAC Name6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H9ClF3IN2O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4H2
InChIKeyIDJQQDVQIWAOJE-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.47
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'}

Analyze 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309702
5-Iodo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66341770
6-Chloro-5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705731
5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 113604310
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
5-Amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582508
5-Bromo-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114583364
6-Chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583765
6-Chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583866
6-Chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
CID 114583931
6-Chloro-5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584133
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114583791) is 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is IDJQQDVQIWAOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3IN2O2/c10-7-6(14)8(17)16(5-15-7)2-1-3-18-4-9(11,12)13/h5H,1-4H2.
What are the key properties of 6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 396.53 g/mol, XLogP of 2.47, 5 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114583791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).