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

C12H16F2N4O10 — CID 139205178

IUPACbutanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate
SMILESO.O.O=C(O)CCC(=O)O.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/2C4H3FN2O2.C4H6O4.2H2O/c2*5-2-1-6-4(9)7-3(2)8;5-3(6)1-2-4(7)8;;/h2*1H,(H2,6,7,8,9);1-2H2,(H,5,6)(H,7,8);2*1H2
InChIKeyAVJRUDQKXRWINP-UHFFFAOYSA-N
MW414.27 g/mol
LogP-3.31
Rot. Bonds3

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

butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate (PubChem CID 139205178) has the molecular formula C12H16F2N4O10 and a molecular weight of 414.27 g/mol. Its IUPAC name is butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate.

Molecular Properties

Compound Namebutanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate
PubChem CID139205178
Molecular FormulaC12H16F2N4O10
Molecular Weight414.27 g/mol
Exact Mass414.08
IUPAC Namebutanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate
SMILESO.O.O=C(O)CCC(=O)O.O=c1[nH]cc(F)c(=O)[nH]1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/2C4H3FN2O2.C4H6O4.2H2O/c2*5-2-1-6-4(9)7-3(2)8;5-3(6)1-2-4(7)8;;/h2*1H,(H2,6,7,8,9);1-2H2,(H,5,6)(H,7,8);2*1H2
InChIKeyAVJRUDQKXRWINP-UHFFFAOYSA-N
XLogP-3.31
TPSA269.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate?
The IUPAC name of butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate (CID 139205178) is butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate.
What is the SMILES notation for butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate?
The canonical SMILES for butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate is O.O.O=C(O)CCC(=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 butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate?
The InChIKey is AVJRUDQKXRWINP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3FN2O2.C4H6O4.2H2O/c2*5-2-1-6-4(9)7-3(2)8;5-3(6)1-2-4(7)8;;/h2*1H,(H2,6,7,8,9);1-2H2,(H,5,6)(H,7,8);2*1H2.
What are the key properties of butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate?
butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate has a molecular weight of 414.27 g/mol, XLogP of -3.31, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(5-fluoro-1H-pyrimidine-2,4-dione);dihydrate is sourced from PubChem (CID 139205178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).