N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine

C8H8N6O2 — CID 64530901

IUPACN-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ncc[nH]2)nc1
InChIInChI=1S/C8H8N6O2/c15-14(16)6-3-11-8(12-4-6)13-5-7-9-1-2-10-7/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChIKeyKYKKIFIIOKRFIW-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.72
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine

N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine (PubChem CID 64530901) has the molecular formula C8H8N6O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
PubChem CID64530901
Molecular FormulaC8H8N6O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC NameN-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ncc[nH]2)nc1
InChIInChI=1S/C8H8N6O2/c15-14(16)6-3-11-8(12-4-6)13-5-7-9-1-2-10-7/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChIKeyKYKKIFIIOKRFIW-UHFFFAOYSA-N
XLogP0.72
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-2-amine
CID 61147060
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
N-(1H-imidazol-2-ylmethyl)-5-methoxypyrimidin-2-amine
CID 114600639
2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106195263
N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
CID 54976082
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 64530894
5-nitro-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 61147355
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 66111461
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzenesulfonamide
CID 64531575

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine (CID 64530901) is N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine is O=[N+]([O-])c1cnc(NCc2ncc[nH]2)nc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine?
The InChIKey is KYKKIFIIOKRFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2/c15-14(16)6-3-11-8(12-4-6)13-5-7-9-1-2-10-7/h1-4H,5H2,(H,9,10)(H,11,12,13).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine?
N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine has a molecular weight of 220.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 64530901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).