2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide

C13H15N5O — CID 136906340

IUPAC2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
SMILESCN(Cc1ccccc1)c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H15N5O/c1-18(9-10-5-3-2-4-6-10)13-15-8-7-11(16-13)12(14)17-19/h2-8,19H,9H2,1H3,(H2,14,17)
InChIKeyAUPIOQSCZPPNCT-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.21
Rot. Bonds4

About 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide

2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide (PubChem CID 136906340) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
PubChem CID136906340
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
SMILESCN(Cc1ccccc1)c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H15N5O/c1-18(9-10-5-3-2-4-6-10)13-15-8-7-11(16-13)12(14)17-19/h2-8,19H,9H2,1H3,(H2,14,17)
InChIKeyAUPIOQSCZPPNCT-UHFFFAOYSA-N
XLogP1.21
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-[benzyl(methyl)amino]-N,N-diethylpyrimidine-4-carboxamide
CID 109305008
2-[benzyl(methyl)amino]-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109305037
N'-hydroxy-2-[(3-hydroxycyclobutyl)methyl-methylamino]pyrimidine-4-carboximidamide
CID 136986741
2-[benzyl(methyl)amino]-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109305016
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[benzyl(methyl)amino]-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305096
2-[benzyl(methyl)amino]-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109305030
2-[benzyl(methyl)amino]-N-(2,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305094
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300530
2-N-benzyl-2-N,4-N-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112891014
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136906760

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide (CID 136906340) is 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide is CN(Cc1ccccc1)c1nccc(/C(N)=N/O)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide?
The InChIKey is AUPIOQSCZPPNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18(9-10-5-3-2-4-6-10)13-15-8-7-11(16-13)12(14)17-19/h2-8,19H,9H2,1H3,(H2,14,17).
What are the key properties of 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide?
2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide has a molecular weight of 257.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N'-hydroxypyrimidine-4-carboximidamide is sourced from PubChem (CID 136906340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).