4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate

C4H5ClFN3O2 — CID 88525413

IUPAC4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate
SMILESNc1nc(=O)n(Cl)cc1F.O
InChIInChI=1S/C4H3ClFN3O.H2O/c5-9-1-2(6)3(7)8-4(9)10;/h1H,(H2,7,8,10);1H2
InChIKeyUYADLLQZRCSJHE-UHFFFAOYSA-N
MW181.55 g/mol
LogP-0.86
Rot. Bonds

About 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate

4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate (PubChem CID 88525413) has the molecular formula C4H5ClFN3O2 and a molecular weight of 181.55 g/mol. Its IUPAC name is 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate
PubChem CID88525413
Molecular FormulaC4H5ClFN3O2
Molecular Weight181.55 g/mol
Exact Mass181.01
IUPAC Name4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate
SMILESNc1nc(=O)n(Cl)cc1F.O
InChIInChI=1S/C4H3ClFN3O.H2O/c5-9-1-2(6)3(7)8-4(9)10;/h1H,(H2,7,8,10);1H2
InChIKeyUYADLLQZRCSJHE-UHFFFAOYSA-N
XLogP-0.86
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.55
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate?
The IUPAC name of 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate (CID 88525413) is 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate.
What is the SMILES notation for 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate?
The canonical SMILES for 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate is Nc1nc(=O)n(Cl)cc1F.O.
What is the InChIKey of 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate?
The InChIKey is UYADLLQZRCSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClFN3O.H2O/c5-9-1-2(6)3(7)8-4(9)10;/h1H,(H2,7,8,10);1H2.
What are the key properties of 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate?
4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate has a molecular weight of 181.55 g/mol, XLogP of -0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-chloro-5-fluoropyrimidin-2-one;hydrate is sourced from PubChem (CID 88525413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).