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

C7H7ClF3N3OS — CID 114582676

IUPAC5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C7H7ClF3N3OS/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2,12H2
InChIKeyCVHKXRBVMGKOBW-UHFFFAOYSA-N
MW273.67 g/mol
LogP1.73
Rot. Bonds3

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

5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114582676) has the molecular formula C7H7ClF3N3OS and a molecular weight of 273.67 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114582676
Molecular FormulaC7H7ClF3N3OS
Molecular Weight273.67 g/mol
Exact Mass273.00
IUPAC Name5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C7H7ClF3N3OS/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2,12H2
InChIKeyCVHKXRBVMGKOBW-UHFFFAOYSA-N
XLogP1.73
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582482
5-Amino-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582494
5-Amino-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582648
5-Amino-6-chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582744
5-Amino-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582566
5-Amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582735
5-Amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114582807
5-Amino-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114582840

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114582676) is 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is Nc1c(Cl)ncn(CCSC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is CVHKXRBVMGKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3OS/c8-5-4(12)6(15)14(3-13-5)1-2-16-7(9,10)11/h3H,1-2,12H2.
What are the key properties of 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 273.67 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114582676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).