3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one

C11H13ClFN3O — CID 141420556

IUPAC3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
SMILESCC(C)(F)C1CNC(=O)C1c1ccnc(Cl)n1
InChIInChI=1S/C11H13ClFN3O/c1-11(2,13)6-5-15-9(17)8(6)7-3-4-14-10(12)16-7/h3-4,6,8H,5H2,1-2H3,(H,15,17)
InChIKeyVJDXDZQEDYKPAV-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.71
Rot. Bonds2

About 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one

3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one (PubChem CID 141420556) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
PubChem CID141420556
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
SMILESCC(C)(F)C1CNC(=O)C1c1ccnc(Cl)n1
InChIInChI=1S/C11H13ClFN3O/c1-11(2,13)6-5-15-9(17)8(6)7-3-4-14-10(12)16-7/h3-4,6,8H,5H2,1-2H3,(H,15,17)
InChIKeyVJDXDZQEDYKPAV-UHFFFAOYSA-N
XLogP1.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one (CID 141420556) is 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one is CC(C)(F)C1CNC(=O)C1c1ccnc(Cl)n1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one?
The InChIKey is VJDXDZQEDYKPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c1-11(2,13)6-5-15-9(17)8(6)7-3-4-14-10(12)16-7/h3-4,6,8H,5H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one?
3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one has a molecular weight of 257.70 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 141420556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).