bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate

C10H12N4O10 — CID 139066759

IUPACbis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate
SMILESO.O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/2C5H4N2O4.2H2O/c2*8-3-2(4(9)10)1-6-5(11)7-3;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2
InChIKeyNXITUAWVVRAKQZ-UHFFFAOYSA-N
MW348.22 g/mol
LogP-4.13
Rot. Bonds2

About bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate

bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate (PubChem CID 139066759) has the molecular formula C10H12N4O10 and a molecular weight of 348.22 g/mol. Its IUPAC name is bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate.

Molecular Properties

Compound Namebis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate
PubChem CID139066759
Molecular FormulaC10H12N4O10
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Namebis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate
SMILESO.O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/2C5H4N2O4.2H2O/c2*8-3-2(4(9)10)1-6-5(11)7-3;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2
InChIKeyNXITUAWVVRAKQZ-UHFFFAOYSA-N
XLogP-4.13
TPSA269.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 5-4.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid
CID 90301
3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 253771
1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 13052842
Uracil-5-carboxylate
CID 6971263
1-Cyclopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 55255033
Triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate
CID 168307977
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 19696230
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid--water (1/1)
CID 21116606
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
5-Carboxyuracil N,N-dimethylformamide monosolvate
CID 139062267
5-Carboxyuracil dimethyl sulfoxide monosolvate
CID 139062268
5-Carboxyuracil N,N-dimethylacetamide monosolvate
CID 139062269

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate?
The IUPAC name of bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate (CID 139066759) is bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate.
What is the SMILES notation for bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate?
The canonical SMILES for bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate is O.O.O=C(O)c1c[nH]c(=O)[nH]c1=O.O=C(O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate?
The InChIKey is NXITUAWVVRAKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O4.2H2O/c2*8-3-2(4(9)10)1-6-5(11)7-3;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2.
What are the key properties of bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate?
bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate has a molecular weight of 348.22 g/mol, XLogP of -4.13, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dioxo-1H-pyrimidine-5-carboxylic acid);dihydrate is sourced from PubChem (CID 139066759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).