5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one

C8H10Cl2N2OS — CID 114582995

IUPAC5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
SMILESCSCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H10Cl2N2OS/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyHAJGHCWIVRRZSY-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.30
Rot. Bonds4

About 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one

5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114582995) has the molecular formula C8H10Cl2N2OS and a molecular weight of 253.15 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
PubChem CID114582995
Molecular FormulaC8H10Cl2N2OS
Molecular Weight253.15 g/mol
Exact Mass251.99
IUPAC Name5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
SMILESCSCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H10Cl2N2OS/c1-14-4-2-3-12-5-11-7(10)6(9)8(12)13/h5H,2-4H2,1H3
InChIKeyHAJGHCWIVRRZSY-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-Dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583103
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647
3-(2-Tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
CID 106728648
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582301
6-Chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114582380
6-Chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114582413
5,6-Dichloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582887
5,6-Dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114583022
5,6-Dichloro-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114583089
3-Butyl-5,6-dichloropyrimidin-4-one
CID 114583110

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one (CID 114582995) is 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one is CSCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is HAJGHCWIVRRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2OS/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 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one?
5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 253.15 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114582995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).