4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one

C8H9F2N3O — CID 137272890

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCC(F)(F)C2)nc[nH]1
InChIInChI=1S/C8H9F2N3O/c9-8(10)1-2-13(4-8)6-3-7(14)12-5-11-6/h3,5H,1-2,4H2,(H,11,12,14)
InChIKeyLRLBPJROHQBJFU-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.62
Rot. Bonds1

About 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one

4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 137272890) has the molecular formula C8H9F2N3O and a molecular weight of 201.18 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID137272890
Molecular FormulaC8H9F2N3O
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCC(F)(F)C2)nc[nH]1
InChIInChI=1S/C8H9F2N3O/c9-8(10)1-2-13(4-8)6-3-7(14)12-5-11-6/h3,5H,1-2,4H2,(H,11,12,14)
InChIKeyLRLBPJROHQBJFU-UHFFFAOYSA-N
XLogP0.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 137272890) is 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCC(F)(F)C2)nc[nH]1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is LRLBPJROHQBJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O/c9-8(10)1-2-13(4-8)6-3-7(14)12-5-11-6/h3,5H,1-2,4H2,(H,11,12,14).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 201.18 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137272890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).