5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

C7H10ClN3OS — CID 136975798

IUPAC5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H10ClN3OS/c1-13-3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyXUKZTBTUBPPQRA-UHFFFAOYSA-N
MW219.70 g/mol
LogP1.20
Rot. Bonds4

About 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136975798) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136975798
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC Name5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H10ClN3OS/c1-13-3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyXUKZTBTUBPPQRA-UHFFFAOYSA-N
XLogP1.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136975798) is 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is CSCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is XUKZTBTUBPPQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3OS/c1-13-3-2-9-6-5(8)7(12)11-4-10-6/h4H,2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 219.70 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).