(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one

C10H11FN4O — CID 142541237

IUPAC(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one
SMILES[H]/N=C/C(C(=O)Cc1ccncn1)=C(\N)CF
InChIInChI=1S/C10H11FN4O/c11-4-9(13)8(5-12)10(16)3-7-1-2-14-6-15-7/h1-2,5-6,12H,3-4,13H2/b9-8+,12-5+
InChIKeyDNQZLAQOPBLETC-AIIWNPJLSA-N
MW222.22 g/mol
LogP0.42
Rot. Bonds5

About (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one

(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one (PubChem CID 142541237) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one
PubChem CID142541237
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one
SMILES[H]/N=C/C(C(=O)Cc1ccncn1)=C(\N)CF
InChIInChI=1S/C10H11FN4O/c11-4-9(13)8(5-12)10(16)3-7-1-2-14-6-15-7/h1-2,5-6,12H,3-4,13H2/b9-8+,12-5+
InChIKeyDNQZLAQOPBLETC-AIIWNPJLSA-N
XLogP0.42
TPSA92.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one?
The IUPAC name of (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one (CID 142541237) is (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one.
What is the SMILES notation for (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one?
The canonical SMILES for (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one is [H]/N=C/C(C(=O)Cc1ccncn1)=C(\N)CF.
What is the InChIKey of (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one?
The InChIKey is DNQZLAQOPBLETC-AIIWNPJLSA-N. The full InChI is InChI=1S/C10H11FN4O/c11-4-9(13)8(5-12)10(16)3-7-1-2-14-6-15-7/h1-2,5-6,12H,3-4,13H2/b9-8+,12-5+.
What are the key properties of (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one?
(E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one has a molecular weight of 222.22 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-5-fluoro-3-methanimidoyl-1-pyrimidin-4-ylpent-3-en-2-one is sourced from PubChem (CID 142541237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).