N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine

C27H35N7O2 — CID 59822457

IUPACN-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(OC)cc(OC)c3)nc3ccccc32)ncn1
InChIInChI=1S/C27H35N7O2/c1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-20-15-21(35-3)17-22(16-20)36-4/h7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyGEKLZUXBPFKQGQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.11
Rot. Bonds13

About N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine

N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine (PubChem CID 59822457) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine
PubChem CID59822457
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC NameN-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(OC)cc(OC)c3)nc3ccccc32)ncn1
InChIInChI=1S/C27H35N7O2/c1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-20-15-21(35-3)17-22(16-20)36-4/h7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyGEKLZUXBPFKQGQ-UHFFFAOYSA-N
XLogP5.11
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine (CID 59822457) is N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(OC)cc(OC)c3)nc3ccccc32)ncn1.
What is the InChIKey of N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine?
The InChIKey is GEKLZUXBPFKQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-20-15-21(35-3)17-22(16-20)36-4/h7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine?
N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine has a molecular weight of 489.62 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 59822457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).