5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one

C8H10BrClN2OS — CID 114583421

IUPAC5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
SMILESCSCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2OS/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyASDWMJFCSCUKQO-UHFFFAOYSA-N
MW297.61 g/mol
LogP2.41
Rot. Bonds4

About 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114583421) has the molecular formula C8H10BrClN2OS and a molecular weight of 297.61 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
PubChem CID114583421
Molecular FormulaC8H10BrClN2OS
Molecular Weight297.61 g/mol
Exact Mass295.94
IUPAC Name5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
SMILESCSCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H10BrClN2OS/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyASDWMJFCSCUKQO-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583532
5-Bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728649
5-Bromo-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728650
5-Bromo-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 113870573
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582301
5,6-Dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582995
5,6-Dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114583163
5-Bromo-6-chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114583313
5-Bromo-6-chloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114583449
5-Bromo-6-chloro-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114583518
5-Bromo-3-butyl-6-chloropyrimidin-4-one
CID 114583537

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one (CID 114583421) is 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one is CSCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is ASDWMJFCSCUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2OS/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 297.61 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114583421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).