4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one

C9H11F2N3O2 — CID 19363581

IUPAC4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CCC(CO)=C(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16)
InChIKeyJINQJGUPVIMNCU-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.36
Rot. Bonds4

About 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one

4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (PubChem CID 19363581) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
PubChem CID19363581
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CCC(CO)=C(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16)
InChIKeyJINQJGUPVIMNCU-UHFFFAOYSA-N
XLogP0.36
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (CID 19363581) is 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is Nc1ccn(CCC(CO)=C(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The InChIKey is JINQJGUPVIMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-8(11)6(5-15)1-3-14-4-2-7(12)13-9(14)16/h2,4,15H,1,3,5H2,(H2,12,13,16).
What are the key properties of 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one has a molecular weight of 231.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4,4-difluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is sourced from PubChem (CID 19363581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).