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

C9H9ClFN3OS — CID 168671818

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClFN3OS/c10-9-12-2-6(11)8(13-9)14-3-5(4-16)1-7(14)15/h2,5,16H,1,3-4H2
InChIKeyNETZTYNXFZXGMZ-UHFFFAOYSA-N
MW261.71 g/mol
LogP1.55
Rot. Bonds2

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

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671818) has the molecular formula C9H9ClFN3OS and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671818
Molecular FormulaC9H9ClFN3OS
Molecular Weight261.71 g/mol
Exact Mass261.01
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClFN3OS/c10-9-12-2-6(11)8(13-9)14-3-5(4-16)1-7(14)15/h2,5,16H,1,3-4H2
InChIKeyNETZTYNXFZXGMZ-UHFFFAOYSA-N
XLogP1.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-3-sulfanylpropanamide
CID 177681117
1-(2-Chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 90459109
1-(2-Chloro-5-fluoro-4-pyrimidinyl)-3,3-dimethyl-2-pyrrolidinone
CID 117840806
N-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
CID 130593836
5-(2-Chloro-5-fluoropyrimidin-4-yl)-5-azaspiro[2.4]heptan-4-one
CID 172581443
5-(5-Fluoropyrimidin-4-yl)-5-azaspiro[2.4]heptan-4-one
CID 176121523
1-(2-Chloro-5-fluoropyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 105553659
1-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylpyrrolidine-3-carboxamide
CID 105553725
1-(2-Amino-5-fluoropyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 105554929
1-(2-chloro-5-fluoropyrimidin-4-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321020
1-[3-(5-Fluoropyrimidin-2-yl)prop-2-yn-1-yl]pyrrolidin-2-one
CID 122242048
4-({[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-1-methylpyrrolidin-2-one
CID 132412109

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671818) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1nc(Cl)ncc1F.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is NETZTYNXFZXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3OS/c10-9-12-2-6(11)8(13-9)14-3-5(4-16)1-7(14)15/h2,5,16H,1,3-4H2.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 261.71 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).