N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C22H22N8O2 — CID 22142747

IUPACN'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)c(C)c1
InChIInChI=1S/C22H22N8O2/c1-14-3-5-17(15(2)9-14)21-18(19-12-23-13-28-19)11-27-22(29-21)25-8-7-24-20-6-4-16(10-26-20)30(31)32/h3-6,9-13H,7-8H2,1-2H3,(H,23,28)(H,24,26)(H,25,27,29)
InChIKeyIDNWFYYHCQLNPJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.98
Rot. Bonds8

About N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 22142747) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID22142747
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC NameN'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)c(C)c1
InChIInChI=1S/C22H22N8O2/c1-14-3-5-17(15(2)9-14)21-18(19-12-23-13-28-19)11-27-22(29-21)25-8-7-24-20-6-4-16(10-26-20)30(31)32/h3-6,9-13H,7-8H2,1-2H3,(H,23,28)(H,24,26)(H,25,27,29)
InChIKeyIDNWFYYHCQLNPJ-UHFFFAOYSA-N
XLogP3.98
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
N-[2-[5-(1H-imidazol-5-yl)-4-(4-methylphenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279180
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
N-[2-[4-(2-chlorophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173234269
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-(2-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 90962093
6-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 54512552
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 54209945
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
N'-[5-(1H-imidazol-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22143003
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 22142747) is N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-c2cnc[nH]2)c(C)c1.
What is the InChIKey of N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is IDNWFYYHCQLNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-14-3-5-17(15(2)9-14)21-18(19-12-23-13-28-19)11-27-22(29-21)25-8-7-24-20-6-4-16(10-26-20)30(31)32/h3-6,9-13H,7-8H2,1-2H3,(H,23,28)(H,24,26)(H,25,27,29).
What are the key properties of N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 430.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 22142747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).