2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine

C12H12N4O2 — CID 135155089

IUPAC2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
SMILESNCCc1ncc(-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H12N4O2/c13-5-4-12-14-7-10(8-15-12)9-2-1-3-11(6-9)16(17)18/h1-3,6-8H,4-5,13H2
InChIKeyTYHLBVSJPHNOOC-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.55
Rot. Bonds4

About 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine

2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine (PubChem CID 135155089) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
PubChem CID135155089
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
SMILESNCCc1ncc(-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C12H12N4O2/c13-5-4-12-14-7-10(8-15-12)9-2-1-3-11(6-9)16(17)18/h1-3,6-8H,4-5,13H2
InChIKeyTYHLBVSJPHNOOC-UHFFFAOYSA-N
XLogP1.55
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.55
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'}

Analyze 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
2-(5-phenylpyrimidin-2-yl)ethanamine
CID 63317648
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
2-(2-aminoethyl)-N-methyl-N-(4-nitrophenyl)pyrimidin-5-amine
CID 135155004
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
CID 82559262
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
CID 82200113
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine?
The IUPAC name of 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine (CID 135155089) is 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine?
The canonical SMILES for 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine is NCCc1ncc(-c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine?
The InChIKey is TYHLBVSJPHNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-5-4-12-14-7-10(8-15-12)9-2-1-3-11(6-9)16(17)18/h1-3,6-8H,4-5,13H2.
What are the key properties of 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine?
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine has a molecular weight of 244.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine is sourced from PubChem (CID 135155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).