6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C20H19N9O2 — CID 69270878

IUPAC6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N9O2/c21-18-15(29(30)31)6-7-16(27-18)22-8-11-25-20-26-12-14(19-23-9-10-24-19)17(28-20)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,24)(H3,21,22,27)(H,25,26,28)
InChIKeyNQQZBKFZZOLKKX-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.94
Rot. Bonds8

About 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 69270878) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID69270878
Molecular FormulaC20H19N9O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N9O2/c21-18-15(29(30)31)6-7-16(27-18)22-8-11-25-20-26-12-14(19-23-9-10-24-19)17(28-20)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,24)(H3,21,22,27)(H,25,26,28)
InChIKeyNQQZBKFZZOLKKX-UHFFFAOYSA-N
XLogP2.94
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 69270878) is 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccccc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is NQQZBKFZZOLKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2/c21-18-15(29(30)31)6-7-16(27-18)22-8-11-25-20-26-12-14(19-23-9-10-24-19)17(28-20)13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,23,24)(H3,21,22,27)(H,25,26,28).
What are the key properties of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 417.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-phenylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 69270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).