2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H11ClFN3O — CID 136741476

IUPAC2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cc(Cl)ccc2F)nc2c1CCC2
InChIInChI=1S/C13H11ClFN3O/c14-7-4-5-9(15)11(6-7)17-13-16-10-3-1-2-8(10)12(19)18-13/h4-6H,1-3H2,(H2,16,17,18,19)
InChIKeyLWNXTVLRHMTHCA-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.79
Rot. Bonds2

About 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136741476) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136741476
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cc(Cl)ccc2F)nc2c1CCC2
InChIInChI=1S/C13H11ClFN3O/c14-7-4-5-9(15)11(6-7)17-13-16-10-3-1-2-8(10)12(19)18-13/h4-6H,1-3H2,(H2,16,17,18,19)
InChIKeyLWNXTVLRHMTHCA-UHFFFAOYSA-N
XLogP2.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136741476) is 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(Nc2cc(Cl)ccc2F)nc2c1CCC2.
What is the InChIKey of 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is LWNXTVLRHMTHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-7-4-5-9(15)11(6-7)17-13-16-10-3-1-2-8(10)12(19)18-13/h4-6H,1-3H2,(H2,16,17,18,19).
What are the key properties of 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 279.70 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136741476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).