4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C14H12ClF3N8O2 — CID 87544892

IUPAC4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1cc(CCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H12ClF3N8O2/c15-8-4-10-22-7(14(16,17)18)5-25(10)13(23-8)21-2-1-6-3-9(19)24-12(20)11(6)26(27)28/h3-5H,1-2H2,(H,21,23)(H4,19,20,24)
InChIKeyVCQKCJSHEFSOQT-UHFFFAOYSA-N
MW416.75 g/mol
LogP2.52
Rot. Bonds5

About 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 87544892) has the molecular formula C14H12ClF3N8O2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID87544892
Molecular FormulaC14H12ClF3N8O2
Molecular Weight416.75 g/mol
Exact Mass416.07
IUPAC Name4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1cc(CCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H12ClF3N8O2/c15-8-4-10-22-7(14(16,17)18)5-25(10)13(23-8)21-2-1-6-3-9(19)24-12(20)11(6)26(27)28/h3-5H,1-2H2,(H,21,23)(H4,19,20,24)
InChIKeyVCQKCJSHEFSOQT-UHFFFAOYSA-N
XLogP2.52
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 87544892) is 4-[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 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1cc(CCNc2nc(Cl)cc3nc(C(F)(F)F)cn23)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is VCQKCJSHEFSOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N8O2/c15-8-4-10-22-7(14(16,17)18)5-25(10)13(23-8)21-2-1-6-3-9(19)24-12(20)11(6)26(27)28/h3-5H,1-2H2,(H,21,23)(H4,19,20,24).
What are the key properties of 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
4-[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 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-chloro-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 87544892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).