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

C21H16F6N8O2 — CID 59313158

IUPAC6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F6N8O2/c22-20(23,24)11-1-2-12(13(9-11)21(25,26)27)14-10-17-30-7-8-34(17)19(32-14)31-6-5-29-16-4-3-15(35(36)37)18(28)33-16/h1-4,7-10H,5-6H2,(H,31,32)(H3,28,29,33)
InChIKeyIFMLDVKQLYRGLW-UHFFFAOYSA-N
MW526.40 g/mol
LogP4.84
Rot. Bonds7

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

6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59313158) has the molecular formula C21H16F6N8O2 and a molecular weight of 526.40 g/mol. Its IUPAC name is 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59313158
Molecular FormulaC21H16F6N8O2
Molecular Weight526.40 g/mol
Exact Mass526.13
IUPAC Name6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3nccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F6N8O2/c22-20(23,24)11-1-2-12(13(9-11)21(25,26)27)14-10-17-30-7-8-34(17)19(32-14)31-6-5-29-16-4-3-15(35(36)37)18(28)33-16/h1-4,7-10H,5-6H2,(H,31,32)(H3,28,29,33)
InChIKeyIFMLDVKQLYRGLW-UHFFFAOYSA-N
XLogP4.84
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 54.84
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-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59313158) is 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3nccn23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is IFMLDVKQLYRGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N8O2/c22-20(23,24)11-1-2-12(13(9-11)21(25,26)27)14-10-17-30-7-8-34(17)19(32-14)31-6-5-29-16-4-3-15(35(36)37)18(28)33-16/h1-4,7-10H,5-6H2,(H,31,32)(H3,28,29,33).
What are the key properties of 6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 526.40 g/mol, XLogP of 4.84, 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-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59313158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).