6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C14H12ClF3N8O2 — CID 59313170

IUPAC6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N8O2/c15-9-5-11-22-8(14(16,17)18)6-25(11)13(23-9)21-4-3-20-10-2-1-7(26(27)28)12(19)24-10/h1-2,5-6H,3-4H2,(H,21,23)(H3,19,20,24)
InChIKeyVAMPCRAPDGZSAR-UHFFFAOYSA-N
MW416.75 g/mol
LogP2.81
Rot. Bonds6

About 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59313170) has the molecular formula C14H12ClF3N8O2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59313170
Molecular FormulaC14H12ClF3N8O2
Molecular Weight416.75 g/mol
Exact Mass416.07
IUPAC Name6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N8O2/c15-9-5-11-22-8(14(16,17)18)6-25(11)13(23-9)21-4-3-20-10-2-1-7(26(27)28)12(19)24-10/h1-2,5-6H,3-4H2,(H,21,23)(H3,19,20,24)
InChIKeyVAMPCRAPDGZSAR-UHFFFAOYSA-N
XLogP2.81
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 52.81
H-Bond Donors ≤ 53
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-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59313170) is 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is VAMPCRAPDGZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N8O2/c15-9-5-11-22-8(14(16,17)18)6-25(11)13(23-9)21-4-3-20-10-2-1-7(26(27)28)12(19)24-10/h1-2,5-6H,3-4H2,(H,21,23)(H3,19,20,24).
What are the key properties of 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 416.75 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59313170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).