1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine

C13H14N4O2 — CID 62757546

IUPAC1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
SMILESCC(N)Cc1cnc(-c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H14N4O2/c1-9(14)5-10-7-15-13(16-8-10)11-3-2-4-12(6-11)17(18)19/h2-4,6-9H,5,14H2,1H3
InChIKeyADFORTKNXFNINB-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine

1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine (PubChem CID 62757546) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
PubChem CID62757546
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
SMILESCC(N)Cc1cnc(-c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H14N4O2/c1-9(14)5-10-7-15-13(16-8-10)11-3-2-4-12(6-11)17(18)19/h2-4,6-9H,5,14H2,1H3
InChIKeyADFORTKNXFNINB-UHFFFAOYSA-N
XLogP1.94
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.94
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

1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
[6-(3-nitrophenyl)-3-pyridinyl]methanol
CID 24729921
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
1-[2-(3-bromo-4-fluorophenyl)pyrimidin-5-yl]propan-2-amine
CID 82803660
1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
CID 62758102
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
2-(3-chlorophenyl)-5-nitropyrimidine
CID 67287515
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
1-[2-(3-methylphenyl)pyrimidin-5-yl]butan-2-amine
CID 62757551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine?
The IUPAC name of 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine (CID 62757546) is 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine.
What is the SMILES notation for 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine?
The canonical SMILES for 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine is CC(N)Cc1cnc(-c2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine?
The InChIKey is ADFORTKNXFNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(14)5-10-7-15-13(16-8-10)11-3-2-4-12(6-11)17(18)19/h2-4,6-9H,5,14H2,1H3.
What are the key properties of 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine?
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine has a molecular weight of 258.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine is sourced from PubChem (CID 62757546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).