1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

C12H15ClFN3O — CID 134521262

IUPAC1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILESCC(C)(C)N1CCC(c2nc(Cl)ncc2F)C1=O
InChIInChI=1S/C12H15ClFN3O/c1-12(2,3)17-5-4-7(10(17)18)9-8(14)6-15-11(13)16-9/h6-7H,4-5H2,1-3H3
InChIKeyBPPYDXZZJNBMNB-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.38
Rot. Bonds1

About 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one

1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (PubChem CID 134521262) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
PubChem CID134521262
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
SMILESCC(C)(C)N1CCC(c2nc(Cl)ncc2F)C1=O
InChIInChI=1S/C12H15ClFN3O/c1-12(2,3)17-5-4-7(10(17)18)9-8(14)6-15-11(13)16-9/h6-7H,4-5H2,1-3H3
InChIKeyBPPYDXZZJNBMNB-UHFFFAOYSA-N
XLogP2.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one (CID 134521262) is 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is CC(C)(C)N1CCC(c2nc(Cl)ncc2F)C1=O.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
The InChIKey is BPPYDXZZJNBMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-12(2,3)17-5-4-7(10(17)18)9-8(14)6-15-11(13)16-9/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one?
1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one has a molecular weight of 271.72 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 134521262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).