2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine

C17H15N7O3 — CID 59705039

IUPAC2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc([N+](=O)[O-])c(NC4CCOCC4)n3)c2c1
InChIInChI=1S/C17H15N7O3/c1-18-12-2-3-13-14(8-12)23(10-20-13)17-19-9-15(24(25)26)16(22-17)21-11-4-6-27-7-5-11/h2-3,8-11H,4-7H2,(H,19,21,22)
InChIKeyULTKOQXMNBKZQX-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.87
Rot. Bonds4

About 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine

2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 59705039) has the molecular formula C17H15N7O3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine
PubChem CID59705039
Molecular FormulaC17H15N7O3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc2ncn(-c3ncc([N+](=O)[O-])c(NC4CCOCC4)n3)c2c1
InChIInChI=1S/C17H15N7O3/c1-18-12-2-3-13-14(8-12)23(10-20-13)17-19-9-15(24(25)26)16(22-17)21-11-4-6-27-7-5-11/h2-3,8-11H,4-7H2,(H,19,21,22)
InChIKeyULTKOQXMNBKZQX-UHFFFAOYSA-N
XLogP2.87
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine (CID 59705039) is 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine is [C-]#[N+]c1ccc2ncn(-c3ncc([N+](=O)[O-])c(NC4CCOCC4)n3)c2c1.
What is the InChIKey of 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is ULTKOQXMNBKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3/c1-18-12-2-3-13-14(8-12)23(10-20-13)17-19-9-15(24(25)26)16(22-17)21-11-4-6-27-7-5-11/h2-3,8-11H,4-7H2,(H,19,21,22).
What are the key properties of 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine?
2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 365.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-isocyanobenzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 59705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).