N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

C20H15F2N7O2 — CID 173278976

IUPACN-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H15F2N7O2/c1-11(27-17-5-3-13(9-25-17)29(30)31)19-26-10-15(20-23-6-7-24-20)18(28-19)14-4-2-12(21)8-16(14)22/h2-11H,1H3,(H,23,24)(H,25,27)
InChIKeyOEFDOIZHMSQPKI-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.29
Rot. Bonds6

About N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine

N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 173278976) has the molecular formula C20H15F2N7O2 and a molecular weight of 423.38 g/mol. Its IUPAC name is N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID173278976
Molecular FormulaC20H15F2N7O2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC NameN-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H15F2N7O2/c1-11(27-17-5-3-13(9-25-17)29(30)31)19-26-10-15(20-23-6-7-24-20)18(28-19)14-4-2-12(21)8-16(14)22/h2-11H,1H3,(H,23,24)(H,25,27)
InChIKeyOEFDOIZHMSQPKI-UHFFFAOYSA-N
XLogP4.29
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (CID 173278976) is N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is CC(Nc1ccc([N+](=O)[O-])cn1)c1ncc(-c2ncc[nH]2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is OEFDOIZHMSQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O2/c1-11(27-17-5-3-13(9-25-17)29(30)31)19-26-10-15(20-23-6-7-24-20)18(28-19)14-4-2-12(21)8-16(14)22/h2-11H,1H3,(H,23,24)(H,25,27).
What are the key properties of N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 423.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 173278976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).