N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine

C13H14N4O2 — CID 62748621

IUPACN-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCCNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O2/c1-2-14-9-10-7-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-8,14H,2,9H2,1H3
InChIKeyOKABMZYIYXTZHS-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.16
Rot. Bonds5

About N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine

N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine (PubChem CID 62748621) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
PubChem CID62748621
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
SMILESCCNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O2/c1-2-14-9-10-7-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-8,14H,2,9H2,1H3
InChIKeyOKABMZYIYXTZHS-UHFFFAOYSA-N
XLogP2.16
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
CID 55109588
N-[[2-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 115534303
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65287934
N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191141
4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine
CID 115531749
N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65240155
6-ethyl-N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62190748
N-[(4-nitro-2-pyridinyl)methyl]ethanamine
CID 91754303
N-[[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]methyl]ethanamine
CID 107924174
N-[[2-(4-bromo-2-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 103083929
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288571

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine (CID 62748621) is N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine is CCNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine?
The InChIKey is OKABMZYIYXTZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-14-9-10-7-8-15-13(16-10)11-5-3-4-6-12(11)17(18)19/h3-8,14H,2,9H2,1H3.
What are the key properties of N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine?
N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine has a molecular weight of 258.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 62748621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).