N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine

C16H16N6O2 — CID 46227556

IUPACN-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccnc(NCCCn3ccnc3)n2)c1
InChIInChI=1S/C16H16N6O2/c23-22(24)14-4-1-3-13(11-14)15-5-7-19-16(20-15)18-6-2-9-21-10-8-17-12-21/h1,3-5,7-8,10-12H,2,6,9H2,(H,18,19,20)
InChIKeySGIGNIHYRVAENC-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.75
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine

N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 46227556) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID46227556
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccnc(NCCCn3ccnc3)n2)c1
InChIInChI=1S/C16H16N6O2/c23-22(24)14-4-1-3-13(11-14)15-5-7-19-16(20-15)18-6-2-9-21-10-8-17-12-21/h1,3-5,7-8,10-12H,2,6,9H2,(H,18,19,20)
InChIKeySGIGNIHYRVAENC-UHFFFAOYSA-N
XLogP2.75
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine (CID 46227556) is N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine is O=[N+]([O-])c1cccc(-c2ccnc(NCCCn3ccnc3)n2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is SGIGNIHYRVAENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-22(24)14-4-1-3-13(11-14)15-5-7-19-16(20-15)18-6-2-9-21-10-8-17-12-21/h1,3-5,7-8,10-12H,2,6,9H2,(H,18,19,20).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 324.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 46227556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).