N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C24H25Cl2N9O2 — CID 18334996

IUPACN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCN(C)CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H25Cl2N9O2/c1-32(2)11-12-33(10-8-28-22-6-4-18(14-29-22)35(36)37)24-30-15-21(34-9-7-27-16-34)23(31-24)19-5-3-17(25)13-20(19)26/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,28,29)
InChIKeyORIFVZGZGQLGQN-UHFFFAOYSA-N
MW542.43 g/mol
LogP4.42
Rot. Bonds11

About N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18334996) has the molecular formula C24H25Cl2N9O2 and a molecular weight of 542.43 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18334996
Molecular FormulaC24H25Cl2N9O2
Molecular Weight542.43 g/mol
Exact Mass541.15
IUPAC NameN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCN(C)CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C24H25Cl2N9O2/c1-32(2)11-12-33(10-8-28-22-6-4-18(14-29-22)35(36)37)24-30-15-21(34-9-7-27-16-34)23(31-24)19-5-3-17(25)13-20(19)26/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,28,29)
InChIKeyORIFVZGZGQLGQN-UHFFFAOYSA-N
XLogP4.42
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18334996) is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is CN(C)CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is ORIFVZGZGQLGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N9O2/c1-32(2)11-12-33(10-8-28-22-6-4-18(14-29-22)35(36)37)24-30-15-21(34-9-7-27-16-34)23(31-24)19-5-3-17(25)13-20(19)26/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,28,29).
What are the key properties of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 542.43 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N'-[2-(dimethylamino)ethyl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18334996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).