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

C26H27Cl2N9O2 — CID 18334995

IUPACN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCN(CCN2CCCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C26H27Cl2N9O2/c27-19-3-5-21(22(28)15-19)25-23(36-11-7-29-18-36)17-32-26(33-25)35(14-13-34-9-1-2-10-34)12-8-30-24-6-4-20(16-31-24)37(38)39/h3-7,11,15-18H,1-2,8-10,12-14H2,(H,30,31)
InChIKeyFWEJFLBAURYPPS-UHFFFAOYSA-N
MW568.47 g/mol
LogP4.95
Rot. Bonds11

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

N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (PubChem CID 18334995) has the molecular formula C26H27Cl2N9O2 and a molecular weight of 568.47 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
PubChem CID18334995
Molecular FormulaC26H27Cl2N9O2
Molecular Weight568.47 g/mol
Exact Mass567.17
IUPAC NameN'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCN(CCN2CCCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C26H27Cl2N9O2/c27-19-3-5-21(22(28)15-19)25-23(36-11-7-29-18-36)17-32-26(33-25)35(14-13-34-9-1-2-10-34)12-8-30-24-6-4-20(16-31-24)37(38)39/h3-7,11,15-18H,1-2,8-10,12-14H2,(H,30,31)
InChIKeyFWEJFLBAURYPPS-UHFFFAOYSA-N
XLogP4.95
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 54.95
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-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (CID 18334995) is N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCN(CCN2CCCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1.
What is the InChIKey of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The InChIKey is FWEJFLBAURYPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9O2/c27-19-3-5-21(22(28)15-19)25-23(36-11-7-29-18-36)17-32-26(33-25)35(14-13-34-9-1-2-10-34)12-8-30-24-6-4-20(16-31-24)37(38)39/h3-7,11,15-18H,1-2,8-10,12-14H2,(H,30,31).
What are the key properties of N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine has a molecular weight of 568.47 g/mol, XLogP of 4.95, 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-(5-nitro-2-pyridinyl)-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 18334995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).