1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C10H12ClN3O2S — CID 168670229

IUPAC1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1c(Cl)ncnc1N1CC(CS)CC1=O
InChIInChI=1S/C10H12ClN3O2S/c1-16-8-9(11)12-5-13-10(8)14-3-6(4-17)2-7(14)15/h5-6,17H,2-4H2,1H3
InChIKeyJNMYUVVQMCHZBJ-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.42
Rot. Bonds3

About 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670229) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.74 g/mol. Its IUPAC name is 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670229
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.74 g/mol
Exact Mass273.03
IUPAC Name1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1c(Cl)ncnc1N1CC(CS)CC1=O
InChIInChI=1S/C10H12ClN3O2S/c1-16-8-9(11)12-5-13-10(8)14-3-6(4-17)2-7(14)15/h5-6,17H,2-4H2,1H3
InChIKeyJNMYUVVQMCHZBJ-UHFFFAOYSA-N
XLogP1.42
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
1-(6-chloro-5-fluoropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509199
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
1-(2-chloro-5-iodopyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671819
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-6-chloropyrimidine-5-carbaldehyde
CID 168661017
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(4-methoxy-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670249
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
1-(2-methoxy-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670282
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
4-(aminomethyl)-1-(5,6-diaminopyrimidin-4-yl)pyrrolidin-2-one
CID 168661037

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670229) is 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1c(Cl)ncnc1N1CC(CS)CC1=O.
What is the InChIKey of 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JNMYUVVQMCHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-16-8-9(11)12-5-13-10(8)14-3-6(4-17)2-7(14)15/h5-6,17H,2-4H2,1H3.
What are the key properties of 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 273.74 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).