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

C20H15Cl2F3N8O2 — CID 59313088

IUPAC6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H15Cl2F3N8O2/c21-10-1-2-11(12(22)7-10)13-8-17-30-15(20(23,24)25)9-32(17)19(29-13)28-6-5-27-16-4-3-14(33(34)35)18(26)31-16/h1-4,7-9H,5-6H2,(H,28,29)(H3,26,27,31)
InChIKeyJNCJGPKPZVUMJI-UHFFFAOYSA-N
MW527.29 g/mol
LogP5.13
Rot. Bonds7

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

6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59313088) has the molecular formula C20H15Cl2F3N8O2 and a molecular weight of 527.29 g/mol. Its IUPAC name is 6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59313088
Molecular FormulaC20H15Cl2F3N8O2
Molecular Weight527.29 g/mol
Exact Mass526.06
IUPAC Name6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H15Cl2F3N8O2/c21-10-1-2-11(12(22)7-10)13-8-17-30-15(20(23,24)25)9-32(17)19(29-13)28-6-5-27-16-4-3-14(33(34)35)18(26)31-16/h1-4,7-9H,5-6H2,(H,28,29)(H3,26,27,31)
InChIKeyJNCJGPKPZVUMJI-UHFFFAOYSA-N
XLogP5.13
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.29
LogP ≤ 55.13
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-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59313088) is 6-N-[2-[[7-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C(F)(F)F)cn23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is JNCJGPKPZVUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N8O2/c21-10-1-2-11(12(22)7-10)13-8-17-30-15(20(23,24)25)9-32(17)19(29-13)28-6-5-27-16-4-3-14(33(34)35)18(26)31-16/h1-4,7-9H,5-6H2,(H,28,29)(H3,26,27,31).
What are the key properties of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 527.29 g/mol, XLogP of 5.13, 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-dichlorophenyl)-2-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59313088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).