6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate

C10H12N4O4 — CID 139060977

IUPAC6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate
SMILESNc1cc[nH+]c(=O)[nH]1.O.O=C([O-])c1cccnc1
InChIInChI=1S/C6H5NO2.C4H5N3O.H2O/c8-6(9)5-2-1-3-7-4-5;5-3-1-2-6-4(8)7-3;/h1-4H,(H,8,9);1-2H,(H3,5,6,7,8);1H2
InChIKeyCGIWMDCRPWNSES-UHFFFAOYSA-N
MW252.23 g/mol
LogP-2.61
Rot. Bonds1

About 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate

6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate (PubChem CID 139060977) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate
PubChem CID139060977
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate
SMILESNc1cc[nH+]c(=O)[nH]1.O.O=C([O-])c1cccnc1
InChIInChI=1S/C6H5NO2.C4H5N3O.H2O/c8-6(9)5-2-1-3-7-4-5;5-3-1-2-6-4(8)7-3;/h1-4H,(H,8,9);1-2H,(H3,5,6,7,8);1H2
InChIKeyCGIWMDCRPWNSES-UHFFFAOYSA-N
XLogP-2.61
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

neodymium(3+);pyridine-3-carboxylate
CID 23619365
bis(pyridine-3-carboxylate);ruthenium(2+)
CID 87535471
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CID 139078518
N'-hydroxypyridine-3-carboximidamide;pyridine-3-carboxylate
CID 22353992
6-amino-1H-pyrimidin-2-one;pyridine-3-carboxamide
CID 129308158
(2S)-2-aminobutanedioate;chromium(4+);bis(pyridine-3-carboxylate)
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methane;pyridine-3-carboxamide
CID 19390506
CID 175154223
CID 175154223
benzene;pyridine-3-carboxamide
CID 66766032
pyridine-3-carboxamide;pyridin-1-ium-3-carboxamide;chloride;hydrate
CID 139196408
2-ethyl-6-methylpyridin-1-ium-3-ol;pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate?
The IUPAC name of 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate (CID 139060977) is 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate.
What is the SMILES notation for 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate?
The canonical SMILES for 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate is Nc1cc[nH+]c(=O)[nH]1.O.O=C([O-])c1cccnc1.
What is the InChIKey of 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate?
The InChIKey is CGIWMDCRPWNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C4H5N3O.H2O/c8-6(9)5-2-1-3-7-4-5;5-3-1-2-6-4(8)7-3;/h1-4H,(H,8,9);1-2H,(H3,5,6,7,8);1H2.
What are the key properties of 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate?
6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate has a molecular weight of 252.23 g/mol, XLogP of -2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-3-ium-2-one;pyridine-3-carboxylate;hydrate is sourced from PubChem (CID 139060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).