2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid

C6H6N4O3 — CID 136613145

IUPAC2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid
SMILESN/C(=N/O)c1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N4O3/c7-4(10-13)5-8-1-3(2-9-5)6(11)12/h1-2,13H,(H2,7,10)(H,11,12)
InChIKeyWOBOVTCRBYSYLF-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.73
Rot. Bonds2

About 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid

2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid (PubChem CID 136613145) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid
PubChem CID136613145
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid
SMILESN/C(=N/O)c1ncc(C(=O)O)cn1
InChIInChI=1S/C6H6N4O3/c7-4(10-13)5-8-1-3(2-9-5)6(11)12/h1-2,13H,(H2,7,10)(H,11,12)
InChIKeyWOBOVTCRBYSYLF-UHFFFAOYSA-N
XLogP-0.73
TPSA121.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-aminopyrimidine-5-carboxylic acid
CID 7020367
[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamic acid
CID 135183930
N'-hydroxy-2-methylpyrimidine-5-carboximidamide
CID 177352508
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]benzamide
CID 74018813
5-(N'-hydroxycarbamimidoyl)-N-phenylpyridine-2-carboxamide
CID 77005403
2-(2,4,6-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 118830549
N'-hydroxy-5-(3-piperidin-1-ylpropoxy)pyrimidine-2-carboximidamide
CID 177365400
2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
CID 129386894
6-(N'-hydroxycarbamimidoyl)pyridine-2-carboxylic acid
CID 137133766
5,6-diaminopyridine-3-carboxylic acid
CID 22476298
2-chloro-N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]acetamide
CID 74401488

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid (CID 136613145) is 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid is N/C(=N/O)c1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid?
The InChIKey is WOBOVTCRBYSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c7-4(10-13)5-8-1-3(2-9-5)6(11)12/h1-2,13H,(H2,7,10)(H,11,12).
What are the key properties of 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid?
2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid has a molecular weight of 182.14 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N'-hydroxycarbamimidoyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136613145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).