N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine

C29H23N7 — CID 70112010

IUPACN-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
SMILESc1ccc(CCNc2nccc(-n3cnc4cc(-c5ccc(-c6ccccc6)nn5)ccc43)n2)cc1
InChIInChI=1S/C29H23N7/c1-3-7-21(8-4-1)15-17-30-29-31-18-16-28(33-29)36-20-32-26-19-23(11-14-27(26)36)25-13-12-24(34-35-25)22-9-5-2-6-10-22/h1-14,16,18-20H,15,17H2,(H,30,31,33)
InChIKeyRYBCBPHUOXHJMZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.59
Rot. Bonds7

About N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine

N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine (PubChem CID 70112010) has the molecular formula C29H23N7 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
PubChem CID70112010
Molecular FormulaC29H23N7
Molecular Weight469.55 g/mol
Exact Mass469.20
IUPAC NameN-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
SMILESc1ccc(CCNc2nccc(-n3cnc4cc(-c5ccc(-c6ccccc6)nn5)ccc43)n2)cc1
InChIInChI=1S/C29H23N7/c1-3-7-21(8-4-1)15-17-30-29-31-18-16-28(33-29)36-20-32-26-19-23(11-14-27(26)36)25-13-12-24(34-35-25)22-9-5-2-6-10-22/h1-14,16,18-20H,15,17H2,(H,30,31,33)
InChIKeyRYBCBPHUOXHJMZ-UHFFFAOYSA-N
XLogP5.59
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine (CID 70112010) is N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine is c1ccc(CCNc2nccc(-n3cnc4cc(-c5ccc(-c6ccccc6)nn5)ccc43)n2)cc1.
What is the InChIKey of N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The InChIKey is RYBCBPHUOXHJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7/c1-3-7-21(8-4-1)15-17-30-29-31-18-16-28(33-29)36-20-32-26-19-23(11-14-27(26)36)25-13-12-24(34-35-25)22-9-5-2-6-10-22/h1-14,16,18-20H,15,17H2,(H,30,31,33).
What are the key properties of N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine has a molecular weight of 469.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 70112010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).