1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine

C13H14N4O2 — CID 62746794

IUPAC1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O2/c1-9(14)8-11-6-7-15-13(16-11)10-2-4-12(5-3-10)17(18)19/h2-7,9H,8,14H2,1H3
InChIKeyZRFLGVCJGPFPEN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine

1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine (PubChem CID 62746794) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine
PubChem CID62746794
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O2/c1-9(14)8-11-6-7-15-13(16-11)10-2-4-12(5-3-10)17(18)19/h2-7,9H,8,14H2,1H3
InChIKeyZRFLGVCJGPFPEN-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-[2-(3,5-dimethoxyphenyl)pyrimidin-4-yl]propan-2-amine
CID 103399718
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
1-[2-(3-ethoxyphenyl)pyrimidin-4-yl]propan-2-amine
CID 62745398
1-(6-chloro-5-nitro-2-pyridinyl)propan-2-amine
CID 83886862
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
N-ethyl-1-[4-methyl-2-(4-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 62771904
1-(2-tert-butylpyrimidin-4-yl)propan-2-amine
CID 62744339

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine?
The IUPAC name of 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine (CID 62746794) is 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine.
What is the SMILES notation for 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine?
The canonical SMILES for 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine is CC(N)Cc1ccnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine?
The InChIKey is ZRFLGVCJGPFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9(14)8-11-6-7-15-13(16-11)10-2-4-12(5-3-10)17(18)19/h2-7,9H,8,14H2,1H3.
What are the key properties of 1-[2-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine?
1-[2-(4-nitrophenyl)pyrimidin-4-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-(4-nitrophenyl)pyrimidin-4-yl]propan-2-amine is sourced from PubChem (CID 62746794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).