1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

C10H13ClN4OS — CID 168507627

IUPAC1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCSc1nc(N)cc(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C10H13ClN4OS/c1-17-10-13-7(12)3-8(14-10)15-5-6(4-11)2-9(15)16/h3,6H,2,4-5H2,1H3,(H2,12,13,14)
InChIKeyFRXFGOSOVJPOBV-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.37
Rot. Bonds3

About 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one

1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507627) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507627
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCSc1nc(N)cc(N2CC(CCl)CC2=O)n1
InChIInChI=1S/C10H13ClN4OS/c1-17-10-13-7(12)3-8(14-10)15-5-6(4-11)2-9(15)16/h3,6H,2,4-5H2,1H3,(H2,12,13,14)
InChIKeyFRXFGOSOVJPOBV-UHFFFAOYSA-N
XLogP1.37
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-ethenylpyrrolidin-2-one
CID 168684622
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507963
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
4-(chloromethyl)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168509279
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
CID 168509710
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507627) is 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is CSc1nc(N)cc(N2CC(CCl)CC2=O)n1.
What is the InChIKey of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is FRXFGOSOVJPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c1-17-10-13-7(12)3-8(14-10)15-5-6(4-11)2-9(15)16/h3,6H,2,4-5H2,1H3,(H2,12,13,14).
What are the key properties of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 272.76 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).