5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one

C8H12ClN3OS — CID 114582807

IUPAC5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
SMILESCCSCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H12ClN3OS/c1-2-14-4-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4,10H2,1H3
InChIKeyUWEQHNRCGYIEHU-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.23
Rot. Bonds4

About 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one

5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one (PubChem CID 114582807) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
PubChem CID114582807
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
SMILESCCSCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C8H12ClN3OS/c1-2-14-4-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4,10H2,1H3
InChIKeyUWEQHNRCGYIEHU-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one (CID 114582807) is 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one is CCSCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The InChIKey is UWEQHNRCGYIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-2-14-4-3-12-5-11-7(9)6(10)8(12)13/h5H,2-4,10H2,1H3.
What are the key properties of 5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one has a molecular weight of 233.72 g/mol, XLogP of 1.23, 4 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-ethylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 114582807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).