6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C21H18F3N9O2 — CID 22142386

IUPAC6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)13-3-1-12(2-4-13)17-14(19-27-8-9-28-19)11-30-20(32-17)29-10-7-26-16-6-5-15(33(34)35)18(25)31-16/h1-6,8-9,11H,7,10H2,(H,27,28)(H3,25,26,31)(H,29,30,32)
InChIKeyORAAJGASZPFAMQ-UHFFFAOYSA-N
MW485.43 g/mol
LogP3.96
Rot. Bonds8

About 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142386) has the molecular formula C21H18F3N9O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142386
Molecular FormulaC21H18F3N9O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)13-3-1-12(2-4-13)17-14(19-27-8-9-28-19)11-30-20(32-17)29-10-7-26-16-6-5-15(33(34)35)18(25)31-16/h1-6,8-9,11H,7,10H2,(H,27,28)(H3,25,26,31)(H,29,30,32)
InChIKeyORAAJGASZPFAMQ-UHFFFAOYSA-N
XLogP3.96
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.96
H-Bond Donors ≤ 54
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-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142386) is 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is ORAAJGASZPFAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N9O2/c22-21(23,24)13-3-1-12(2-4-13)17-14(19-27-8-9-28-19)11-30-20(32-17)29-10-7-26-16-6-5-15(33(34)35)18(25)31-16/h1-6,8-9,11H,7,10H2,(H,27,28)(H3,25,26,31)(H,29,30,32).
What are the key properties of 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 485.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).