6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H5ClF3IN2O — CID 114583765

IUPAC6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2O/c8-5-4(12)6(15)14(3-13-5)2-1-7(9,10)11/h3H,1-2H2
InChIKeyMZNBCBYFMYDPQK-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.45
Rot. Bonds2

About 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 114583765) has the molecular formula C7H5ClF3IN2O and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID114583765
Molecular FormulaC7H5ClF3IN2O
Molecular Weight352.48 g/mol
Exact Mass351.91
IUPAC Name6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2O/c8-5-4(12)6(15)14(3-13-5)2-1-7(9,10)11/h3H,1-2H2
InChIKeyMZNBCBYFMYDPQK-UHFFFAOYSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
5,6-Dichloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582924
5,6-Dichloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583013
5,6-Dichloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583076
5,6-Dichloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114583250
5-Bromo-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583338

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 114583765) is 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is MZNBCBYFMYDPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3IN2O/c8-5-4(12)6(15)14(3-13-5)2-1-7(9,10)11/h3H,1-2H2.
What are the key properties of 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 114583765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).