4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one

C9H12FN3O2 — CID 10798634

IUPAC4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CC/C(=C\F)CO)c(=O)n1
InChIInChI=1S/C9H12FN3O2/c10-5-7(6-14)1-3-13-4-2-8(11)12-9(13)15/h2,4-5,14H,1,3,6H2,(H2,11,12,15)/b7-5+
InChIKeyCDPKCGISSXWWHG-FNORWQNLSA-N
MW213.21 g/mol
LogP0.06
Rot. Bonds4

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

4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (PubChem CID 10798634) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
PubChem CID10798634
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one
SMILESNc1ccn(CC/C(=C\F)CO)c(=O)n1
InChIInChI=1S/C9H12FN3O2/c10-5-7(6-14)1-3-13-4-2-8(11)12-9(13)15/h2,4-5,14H,1,3,6H2,(H2,11,12,15)/b7-5+
InChIKeyCDPKCGISSXWWHG-FNORWQNLSA-N
XLogP0.06
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one (CID 10798634) is 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is Nc1ccn(CC/C(=C\F)CO)c(=O)n1.
What is the InChIKey of 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
The InChIKey is CDPKCGISSXWWHG-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12FN3O2/c10-5-7(6-14)1-3-13-4-2-8(11)12-9(13)15/h2,4-5,14H,1,3,6H2,(H2,11,12,15)/b7-5+.
What are the key properties of 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one?
4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one has a molecular weight of 213.21 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(E)-4-fluoro-3-(hydroxymethyl)but-3-enyl]pyrimidin-2-one is sourced from PubChem (CID 10798634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).