2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate

C10H16N4O7 — CID 139204657

IUPAC2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate
SMILESNc1cc[nH+]cc1.O.O.O.O=C([O-])c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H4N2O4.C5H6N2.3H2O/c8-3-2(4(9)10)1-6-5(11)7-3;6-5-1-3-7-4-2-5;;;/h1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7);3*1H2
InChIKeyLEFFKOGXBMYTGJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP-4.96
Rot. Bonds1

About 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate

2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate (PubChem CID 139204657) has the molecular formula C10H16N4O7 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate
PubChem CID139204657
Molecular FormulaC10H16N4O7
Molecular Weight304.26 g/mol
Exact Mass304.10
IUPAC Name2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate
SMILESNc1cc[nH+]cc1.O.O.O.O=C([O-])c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H4N2O4.C5H6N2.3H2O/c8-3-2(4(9)10)1-6-5(11)7-3;6-5-1-3-7-4-2-5;;;/h1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7);3*1H2
InChIKeyLEFFKOGXBMYTGJ-UHFFFAOYSA-N
XLogP-4.96
TPSA240.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 5-4.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;2,4-dioxo-1H-pyrimidine-5-carboxylate;hydrate
CID 139189490
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
CID 139060701
2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine
CID 139204659
2,4-dioxo-1H-pyrimidine-5-carbonyl iodide
CID 135171307
2,4-dioxo-1H-pyrimidine-5-carbothioic S-acid;silver
CID 162262036
4-nitrobenzoate;pyridin-1-ium-4-amine
CID 155288919
hydroxymethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 141245679
N-(2-aminophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 43599993
5-(2-chloroacetyl)-1H-pyrimidine-2,4-dione
CID 45080865
2-hydroxy-3,4-dioxocyclobuten-1-olate;pyridin-1-ium-4-amine
CID 139063775
5-(2,2-dibromoacetyl)-1H-pyrimidine-2,4-dione
CID 102461642
5-amino-1H-indole-3-carboxylate
CID 36690512

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate (CID 139204657) is 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate is Nc1cc[nH+]cc1.O.O.O.O=C([O-])c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate?
The InChIKey is LEFFKOGXBMYTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.C5H6N2.3H2O/c8-3-2(4(9)10)1-6-5(11)7-3;6-5-1-3-7-4-2-5;;;/h1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7);3*1H2.
What are the key properties of 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate?
2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate has a molecular weight of 304.26 g/mol, XLogP of -4.96, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate is sourced from PubChem (CID 139204657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).