N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide

C13H20N6O — CID 136906851

IUPACN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
SMILESCC1CN2CCCC2CN1c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H20N6O/c1-9-7-18-6-2-3-10(18)8-19(9)13-15-5-4-11(16-13)12(14)17-20/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,14,17)
InChIKeyKICQRAGFEVLBQB-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.24
Rot. Bonds2

About N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide

N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide (PubChem CID 136906851) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
PubChem CID136906851
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC NameN'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
SMILESCC1CN2CCCC2CN1c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H20N6O/c1-9-7-18-6-2-3-10(18)8-19(9)13-15-5-4-11(16-13)12(14)17-20/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,14,17)
InChIKeyKICQRAGFEVLBQB-UHFFFAOYSA-N
XLogP0.24
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906849
3-chloro-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-4-carboximidamide
CID 136739516
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboximidamide
CID 79937813
2-(4-cyclopentylpiperazin-1-yl)-N'-hydroxypyrimidine-4-carboximidamide
CID 136906689
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
N'-hydroxy-2-(4-methoxypiperidin-1-yl)pyrimidine-4-carboximidamide
CID 136986695
N'-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidamide
CID 136906717
2-(5-iodopyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104843810
4-chloro-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3,5-triazin-2-amine
CID 80854716
N'-hydroxy-2-[4-(1-hydroxyethyl)piperidin-1-yl]pyrimidine-4-carboximidamide
CID 136906998
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
2-(2-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 175877318

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide (CID 136906851) is N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide is CC1CN2CCCC2CN1c1nccc(/C(N)=N/O)n1.
What is the InChIKey of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide?
The InChIKey is KICQRAGFEVLBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9-7-18-6-2-3-10(18)8-19(9)13-15-5-4-11(16-13)12(14)17-20/h4-5,9-10,20H,2-3,6-8H2,1H3,(H2,14,17).
What are the key properties of N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide?
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide has a molecular weight of 276.34 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide is sourced from PubChem (CID 136906851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).