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

C7H5ClF3IN2OS — CID 114583958

IUPAC6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2OS/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2H2
InChIKeyPGAPMPDSEWYJOX-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.75
Rot. Bonds3

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

6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114583958) has the molecular formula C7H5ClF3IN2OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114583958
Molecular FormulaC7H5ClF3IN2OS
Molecular Weight384.55 g/mol
Exact Mass383.88
IUPAC Name6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5ClF3IN2OS/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2H2
InChIKeyPGAPMPDSEWYJOX-UHFFFAOYSA-N
XLogP2.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.75
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

6-chloro-3-(2-cyclopropylethyl)-5-iodopyrimidin-4-one
CID 114584058
6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
CID 114584064
6-chloro-5-iodo-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114583830
6-chloro-3-(3-imidazol-1-ylpropyl)-5-iodopyrimidin-4-one
CID 114584039
5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
6-chloro-3-[(3-ethylimidazol-4-yl)methyl]-5-iodopyrimidin-4-one
CID 114584148
6-chloro-5-iodo-3-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-one
CID 107052072
6-chloro-3-[(3-chloro-4-pyridinyl)methyl]-5-iodopyrimidin-4-one
CID 114583947
6-chloro-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 114584012
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
6-chloro-3-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-4-one
CID 114583825

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114583958) is 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCSC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is PGAPMPDSEWYJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3IN2OS/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-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 384.55 g/mol, XLogP of 2.75, 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-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).