N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide

C13H17N5OS — CID 136906558

IUPACN'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide
SMILESCC(C)N(Cc1cccs1)c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H17N5OS/c1-9(2)18(8-10-4-3-7-20-10)13-15-6-5-11(16-13)12(14)17-19/h3-7,9,19H,8H2,1-2H3,(H2,14,17)
InChIKeySKPVTYMUCIENHE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.05
Rot. Bonds5

About N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide

N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide (PubChem CID 136906558) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide
PubChem CID136906558
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide
SMILESCC(C)N(Cc1cccs1)c1nccc(/C(N)=N/O)n1
InChIInChI=1S/C13H17N5OS/c1-9(2)18(8-10-4-3-7-20-10)13-15-6-5-11(16-13)12(14)17-19/h3-7,9,19H,8H2,1-2H3,(H2,14,17)
InChIKeySKPVTYMUCIENHE-UHFFFAOYSA-N
XLogP2.05
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.05
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-[2-methylpropyl(propan-2-yl)amino]pyrimidine-4-carboximidamide
CID 136906598
3-chloro-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739374
N'-hydroxy-6-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carboximidamide
CID 76916135
2-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986723
2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,5-diamine
CID 54946553
4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114903971
5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475
3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
2-(aminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyridin-4-amine
CID 62286889
6-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-2-carbothioamide
CID 64589255
5-(chloromethyl)-4-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 83184144
2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61452711

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide (CID 136906558) is N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide is CC(C)N(Cc1cccs1)c1nccc(/C(N)=N/O)n1.
What is the InChIKey of N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide?
The InChIKey is SKPVTYMUCIENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9(2)18(8-10-4-3-7-20-10)13-15-6-5-11(16-13)12(14)17-19/h3-7,9,19H,8H2,1-2H3,(H2,14,17).
What are the key properties of N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide?
N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide has a molecular weight of 291.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrimidine-4-carboximidamide is sourced from PubChem (CID 136906558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).