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

C9H9ClFN3O2 — CID 90458681

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CCC(CO)N1c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClFN3O2/c10-9-12-3-6(11)8(13-9)14-5(4-15)1-2-7(14)16/h3,5,15H,1-2,4H2
InChIKeyBEGSASJRASGQBX-UHFFFAOYSA-N
MW245.64 g/mol
LogP0.76
Rot. Bonds2

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

1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 90458681) has the molecular formula C9H9ClFN3O2 and a molecular weight of 245.64 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID90458681
Molecular FormulaC9H9ClFN3O2
Molecular Weight245.64 g/mol
Exact Mass245.04
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CCC(CO)N1c1nc(Cl)ncc1F
InChIInChI=1S/C9H9ClFN3O2/c10-9-12-3-6(11)8(13-9)14-5(4-15)1-2-7(14)16/h3,5,15H,1-2,4H2
InChIKeyBEGSASJRASGQBX-UHFFFAOYSA-N
XLogP0.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one (CID 90458681) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one is O=C1CCC(CO)N1c1nc(Cl)ncc1F.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is BEGSASJRASGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O2/c10-9-12-3-6(11)8(13-9)14-5(4-15)1-2-7(14)16/h3,5,15H,1-2,4H2.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
1-(2-chloro-5-fluoropyrimidin-4-yl)-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 245.64 g/mol, XLogP of 0.76, 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)-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 90458681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).