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

C21H19N7O2 — CID 173279181

IUPACN-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(-c2nc(C(C)Nc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H19N7O2/c1-13-3-5-15(6-4-13)19-17(21-22-9-10-23-21)12-25-20(27-19)14(2)26-18-8-7-16(11-24-18)28(29)30/h3-12,14H,1-2H3,(H,22,23)(H,24,26)
InChIKeyQOHVUSCIYNQARZ-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.32
Rot. Bonds6

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

N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 173279181) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID173279181
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(-c2nc(C(C)Nc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1
InChIInChI=1S/C21H19N7O2/c1-13-3-5-15(6-4-13)19-17(21-22-9-10-23-21)12-25-20(27-19)14(2)26-18-8-7-16(11-24-18)28(29)30/h3-12,14H,1-2H3,(H,22,23)(H,24,26)
InChIKeyQOHVUSCIYNQARZ-UHFFFAOYSA-N
XLogP4.32
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.32
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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Related Compounds

N-[1-[4-(2,4-difluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173278976
N-[1-[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234270
N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22143003
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
5-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 133363978
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279180
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
5-nitro-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 97317778
N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279091
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (CID 173279181) is N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is Cc1ccc(-c2nc(C(C)Nc3ccc([N+](=O)[O-])cn3)ncc2-c2ncc[nH]2)cc1.
What is the InChIKey of N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is QOHVUSCIYNQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-13-3-5-15(6-4-13)19-17(21-22-9-10-23-21)12-25-20(27-19)14(2)26-18-8-7-16(11-24-18)28(29)30/h3-12,14H,1-2H3,(H,22,23)(H,24,26).
What are the key properties of N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 401.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 173279181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).