4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate

C9H17FN4O2 — CID 22155151

IUPAC4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate
SMILESCCN(CC)Cn1cc(F)c(N)nc1=O.O
InChIInChI=1S/C9H15FN4O.H2O/c1-3-13(4-2)6-14-5-7(10)8(11)12-9(14)15;/h5H,3-4,6H2,1-2H3,(H2,11,12,15);1H2
InChIKeyPQAGBCWKLSXHSP-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.56
Rot. Bonds4

About 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate

4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate (PubChem CID 22155151) has the molecular formula C9H17FN4O2 and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate
PubChem CID22155151
Molecular FormulaC9H17FN4O2
Molecular Weight232.26 g/mol
Exact Mass232.13
IUPAC Name4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate
SMILESCCN(CC)Cn1cc(F)c(N)nc1=O.O
InChIInChI=1S/C9H15FN4O.H2O/c1-3-13(4-2)6-14-5-7(10)8(11)12-9(14)15;/h5H,3-4,6H2,1-2H3,(H2,11,12,15);1H2
InChIKeyPQAGBCWKLSXHSP-UHFFFAOYSA-N
XLogP-0.56
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate?
The IUPAC name of 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate (CID 22155151) is 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate.
What is the SMILES notation for 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate?
The canonical SMILES for 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate is CCN(CC)Cn1cc(F)c(N)nc1=O.O.
What is the InChIKey of 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate?
The InChIKey is PQAGBCWKLSXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4O.H2O/c1-3-13(4-2)6-14-5-7(10)8(11)12-9(14)15;/h5H,3-4,6H2,1-2H3,(H2,11,12,15);1H2.
What are the key properties of 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate?
4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate has a molecular weight of 232.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(diethylaminomethyl)-5-fluoropyrimidin-2-one;hydrate is sourced from PubChem (CID 22155151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).