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

C19H16ClFN8O2 — CID 59313083

IUPAC6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(F)c(Cl)c3)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClFN8O2/c20-12-9-11(1-2-13(12)21)14-10-17-24-7-8-28(17)19(26-14)25-6-5-23-16-4-3-15(29(30)31)18(22)27-16/h1-4,7-10H,5-6H2,(H,25,26)(H3,22,23,27)
InChIKeyBPNYWLCQHLDZCE-UHFFFAOYSA-N
MW442.84 g/mol
LogP3.60
Rot. Bonds7

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

6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59313083) has the molecular formula C19H16ClFN8O2 and a molecular weight of 442.84 g/mol. Its IUPAC name is 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59313083
Molecular FormulaC19H16ClFN8O2
Molecular Weight442.84 g/mol
Exact Mass442.11
IUPAC Name6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(F)c(Cl)c3)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClFN8O2/c20-12-9-11(1-2-13(12)21)14-10-17-24-7-8-28(17)19(26-14)25-6-5-23-16-4-3-15(29(30)31)18(22)27-16/h1-4,7-10H,5-6H2,(H,25,26)(H3,22,23,27)
InChIKeyBPNYWLCQHLDZCE-UHFFFAOYSA-N
XLogP3.60
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 53.60
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-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59313083) is 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2nc(-c3ccc(F)c(Cl)c3)cc3nccn23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is BPNYWLCQHLDZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN8O2/c20-12-9-11(1-2-13(12)21)14-10-17-24-7-8-28(17)19(26-14)25-6-5-23-16-4-3-15(29(30)31)18(22)27-16/h1-4,7-10H,5-6H2,(H,25,26)(H3,22,23,27).
What are the key properties of 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 442.84 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-(3-chloro-4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59313083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).