bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate

C14H20F2N4O10 — CID 139205177

IUPACbis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate
SMILESO.O.O=C(O)CCCCC(=O)O.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C6H10O4.2C4H3FN2O2.2H2O/c7-5(8)3-1-2-4-6(9)10;2*5-2-1-6-4(9)7-3(2)8;;/h1-4H2,(H,7,8)(H,9,10);2*1H,(H2,6,7,8,9);2*1H2
InChIKeyPBEKCSUYAFVKGE-UHFFFAOYSA-N
MW442.33 g/mol
LogP-2.53
Rot. Bonds5

About bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate

bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate (PubChem CID 139205177) has the molecular formula C14H20F2N4O10 and a molecular weight of 442.33 g/mol. Its IUPAC name is bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate.

Molecular Properties

Compound Namebis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate
PubChem CID139205177
Molecular FormulaC14H20F2N4O10
Molecular Weight442.33 g/mol
Exact Mass442.11
IUPAC Namebis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate
SMILESO.O.O=C(O)CCCCC(=O)O.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C6H10O4.2C4H3FN2O2.2H2O/c7-5(8)3-1-2-4-6(9)10;2*5-2-1-6-4(9)7-3(2)8;;/h1-4H2,(H,7,8)(H,9,10);2*1H,(H2,6,7,8,9);2*1H2
InChIKeyPBEKCSUYAFVKGE-UHFFFAOYSA-N
XLogP-2.53
TPSA269.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexanoic acid
CID 10732070
6-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 12849074
[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate
CID 70579940
Bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate
CID 175200031
butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate
CID 139205178
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 64298614
5-fluoro-1H-pyrimidine-2,4-dione;hexadecanoic acid
CID 67724467
5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic acid
CID 70145826
5-fluoro-1H-pyrimidine-2,4-dione;hexanoic acid
CID 175192495
5-fluoro-1H-pyrimidine-2,4-dione;hexanedioic acid
CID 175200033
2,2,3,3,4,4,5,5,6,6-Decadeuterio-6-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 53379643

Frequently Asked Questions

What is the IUPAC name of bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate?
The IUPAC name of bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate (CID 139205177) is bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate.
What is the SMILES notation for bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate?
The canonical SMILES for bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate is O.O.O=C(O)CCCCC(=O)O.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate?
The InChIKey is PBEKCSUYAFVKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.2C4H3FN2O2.2H2O/c7-5(8)3-1-2-4-6(9)10;2*5-2-1-6-4(9)7-3(2)8;;/h1-4H2,(H,7,8)(H,9,10);2*1H,(H2,6,7,8,9);2*1H2.
What are the key properties of bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate?
bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate has a molecular weight of 442.33 g/mol, XLogP of -2.53, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-fluoro-1H-pyrimidine-2,4-dione);hexanedioic acid;dihydrate is sourced from PubChem (CID 139205177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).