3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one

C12H11F2N5O3 — CID 66740436

IUPAC3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(C(F)F)ncn2)noc1=O
InChIInChI=1S/C12H11F2N5O3/c13-9(14)7-5-8(16-6-15-7)10-17-22-12(21)19(10)11(20)18-3-1-2-4-18/h5-6,9H,1-4H2
InChIKeyAQWGPZXLNJXNHC-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.29
Rot. Bonds2

About 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one

3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one (PubChem CID 66740436) has the molecular formula C12H11F2N5O3 and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one
PubChem CID66740436
Molecular FormulaC12H11F2N5O3
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(C(F)F)ncn2)noc1=O
InChIInChI=1S/C12H11F2N5O3/c13-9(14)7-5-8(16-6-15-7)10-17-22-12(21)19(10)11(20)18-3-1-2-4-18/h5-6,9H,1-4H2
InChIKeyAQWGPZXLNJXNHC-UHFFFAOYSA-N
XLogP1.29
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one (CID 66740436) is 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one is O=C(N1CCCC1)n1c(-c2cc(C(F)F)ncn2)noc1=O.
What is the InChIKey of 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one?
The InChIKey is AQWGPZXLNJXNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O3/c13-9(14)7-5-8(16-6-15-7)10-17-22-12(21)19(10)11(20)18-3-1-2-4-18/h5-6,9H,1-4H2.
What are the key properties of 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one?
3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one has a molecular weight of 311.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)pyrimidin-4-yl]-4-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66740436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).