3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine

C20H17F3N8O3 — CID 25061932

IUPAC3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(OC(F)(F)F)cc3)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)34-13-3-1-12(2-4-13)14-11-17-26-9-10-30(17)19(28-14)27-8-7-25-16-6-5-15(31(32)33)18(24)29-16/h1-6,9-11H,7-8H2,(H,27,28)(H3,24,25,29)
InChIKeyVLRDRPJDXVEKFZ-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.70
Rot. Bonds8

About 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine

3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine (PubChem CID 25061932) has the molecular formula C20H17F3N8O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
PubChem CID25061932
Molecular FormulaC20H17F3N8O3
Molecular Weight474.40 g/mol
Exact Mass474.14
IUPAC Name3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(OC(F)(F)F)cc3)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N8O3/c21-20(22,23)34-13-3-1-12(2-4-13)14-11-17-26-9-10-30(17)19(28-14)27-8-7-25-16-6-5-15(31(32)33)18(24)29-16/h1-6,9-11H,7-8H2,(H,27,28)(H3,24,25,29)
InChIKeyVLRDRPJDXVEKFZ-UHFFFAOYSA-N
XLogP3.70
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The IUPAC name of 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine (CID 25061932) is 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine is Nc1nc(NCCNc2nc(-c3ccc(OC(F)(F)F)cc3)cc3nccn23)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
The InChIKey is VLRDRPJDXVEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O3/c21-20(22,23)34-13-3-1-12(2-4-13)14-11-17-26-9-10-30(17)19(28-14)27-8-7-25-16-6-5-15(31(32)33)18(24)29-16/h1-6,9-11H,7-8H2,(H,27,28)(H3,24,25,29).
What are the key properties of 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine?
3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine has a molecular weight of 474.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-N-[2-[[7-[4-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]pyridine-2,6-diamine is sourced from PubChem (CID 25061932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).