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

C21H19N7O2 — CID 173279180

IUPACN-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H19N7O2/c1-14-2-4-15(5-3-14)21-17(18-12-22-13-26-18)11-25-20(27-21)8-9-23-19-7-6-16(10-24-19)28(29)30/h2-7,10-13H,8-9H2,1H3,(H,22,26)(H,23,24)
InChIKeyFMIYUTRKYBDTLY-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.80
Rot. Bonds7

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

N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 173279180) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID173279180
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1
InChIInChI=1S/C21H19N7O2/c1-14-2-4-15(5-3-14)21-17(18-12-22-13-26-18)11-25-20(27-21)8-9-23-19-7-6-16(10-24-19)28(29)30/h2-7,10-13H,8-9H2,1H3,(H,22,26)(H,23,24)
InChIKeyFMIYUTRKYBDTLY-UHFFFAOYSA-N
XLogP3.80
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.80
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-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269
4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22142747
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 22142929
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 54209945
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 27818248
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
N-[1-[5-(1H-imidazol-2-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279181
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'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine (CID 173279180) is N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)cc1.
What is the InChIKey of N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is FMIYUTRKYBDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-14-2-4-15(5-3-14)21-17(18-12-22-13-26-18)11-25-20(27-21)8-9-23-19-7-6-16(10-24-19)28(29)30/h2-7,10-13H,8-9H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine?
N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 401.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 173279180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).