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

C20H17ClFN9O2 — CID 22142862

IUPAC6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClFN9O2/c21-14-9-11(22)1-2-12(14)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKeyHODUUJKZLVBRTN-UHFFFAOYSA-N
MW469.87 g/mol
LogP3.74
Rot. Bonds8

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

6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142862) has the molecular formula C20H17ClFN9O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142862
Molecular FormulaC20H17ClFN9O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC Name6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClFN9O2/c21-14-9-11(22)1-2-12(14)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKeyHODUUJKZLVBRTN-UHFFFAOYSA-N
XLogP3.74
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 53.74
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-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142862) is 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is HODUUJKZLVBRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN9O2/c21-14-9-11(22)1-2-12(14)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30).
What are the key properties of 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 469.87 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[4-(2-chloro-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).