N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide

C9H15N5O — CID 77030166

IUPACN'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide
SMILESCc1nccc(CNCCC(N)=NO)n1
InChIInChI=1S/C9H15N5O/c1-7-12-5-2-8(13-7)6-11-4-3-9(10)14-15/h2,5,11,15H,3-4,6H2,1H3,(H2,10,14)
InChIKeyAKBZOFZHBCKGFT-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.01
Rot. Bonds5

About N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide

N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide (PubChem CID 77030166) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide
PubChem CID77030166
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC NameN'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide
SMILESCc1nccc(CNCCC(N)=NO)n1
InChIInChI=1S/C9H15N5O/c1-7-12-5-2-8(13-7)6-11-4-3-9(10)14-15/h2,5,11,15H,3-4,6H2,1H3,(H2,10,14)
InChIKeyAKBZOFZHBCKGFT-UHFFFAOYSA-N
XLogP0.01
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]propanimidamide
CID 114266326
N-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 62326409
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
2-[(2-methylpyrimidin-4-yl)methylamino]ethyl carbamate
CID 83211810
2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]acetamide
CID 106236339
3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667163
N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
CID 107445412
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
2-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 106171849
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
2-(2-methylprop-2-enoxy)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114465996
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide (CID 77030166) is N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide is Cc1nccc(CNCCC(N)=NO)n1.
What is the InChIKey of N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide?
The InChIKey is AKBZOFZHBCKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-7-12-5-2-8(13-7)6-11-4-3-9(10)14-15/h2,5,11,15H,3-4,6H2,1H3,(H2,10,14).
What are the key properties of N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide?
N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide has a molecular weight of 209.25 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide is sourced from PubChem (CID 77030166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).