5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine

C12H14N6O2 — CID 11391674

IUPAC5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(N)n1
InChIInChI=1S/C12H14N6O2/c13-10-9(11(14)17-12(15)16-10)8(6-18(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H6,13,14,15,16,17)
InChIKeyBMGRJJGQYHIEAE-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.63
Rot. Bonds4

About 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine

5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine (PubChem CID 11391674) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine
PubChem CID11391674
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(N)n1
InChIInChI=1S/C12H14N6O2/c13-10-9(11(14)17-12(15)16-10)8(6-18(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H6,13,14,15,16,17)
InChIKeyBMGRJJGQYHIEAE-UHFFFAOYSA-N
XLogP0.63
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine (CID 11391674) is 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2)c(N)n1.
What is the InChIKey of 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine?
The InChIKey is BMGRJJGQYHIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c13-10-9(11(14)17-12(15)16-10)8(6-18(19)20)7-4-2-1-3-5-7/h1-5,8H,6H2,(H6,13,14,15,16,17).
What are the key properties of 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine?
5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine has a molecular weight of 274.28 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitro-1-phenylethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 11391674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).