2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine

C15H14N6O8 — CID 139204659

IUPAC2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/2C5H4N2O4.C5H6N2/c2*8-3-1-2(4(9)10)6-5(11)7-3;6-5-1-3-7-4-2-5/h2*1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7)
InChIKeyYJXJJOYUIKUAJU-UHFFFAOYSA-N
MW406.31 g/mol
LogP-3.73
Rot. Bonds2

About 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine

2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine (PubChem CID 139204659) has the molecular formula C15H14N6O8 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine
PubChem CID139204659
Molecular FormulaC15H14N6O8
Molecular Weight406.31 g/mol
Exact Mass406.09
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine
SMILESNc1cc[nH+]cc1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/2C5H4N2O4.C5H6N2/c2*8-3-1-2(4(9)10)6-5(11)7-3;6-5-1-3-7-4-2-5/h2*1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7)
InChIKeyYJXJJOYUIKUAJU-UHFFFAOYSA-N
XLogP-3.73
TPSA249.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 5-3.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

silver 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 12853056
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
CID 136794843
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate
CID 118539946
magnesium;2,4-dioxo-1H-pyrimidine-6-carboxylate;2-methylbut-2-enoate
CID 175137318
2,4-dioxo-1H-pyrimidine-5-carboxylate;pyridin-1-ium-4-amine;trihydrate
CID 139204657
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
CID 139060701
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;7H-purin-6-amine
CID 71761480
(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 68729461
pyridin-1-ium-4-amine bromide
CID 175679427
6-(4-bromobenzoyl)-1H-pyrimidine-2,4-dione
CID 11119974
bis(2-[carbamimidoyl(methyl)amino]acetic acid);2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 131724698

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine (CID 139204659) is 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine is Nc1cc[nH+]cc1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine?
The InChIKey is YJXJJOYUIKUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O4.C5H6N2/c2*8-3-1-2(4(9)10)6-5(11)7-3;6-5-1-3-7-4-2-5/h2*1H,(H,9,10)(H2,6,7,8,11);1-4H,(H2,6,7).
What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine?
2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine has a molecular weight of 406.31 g/mol, XLogP of -3.73, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine is sourced from PubChem (CID 139204659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).