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

C29H23N7 — CID 18375700

IUPACN-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(-c5ccccc5)nn4)ccc32)n1)c1ccccc1
InChIInChI=1S/C29H23N7/c1-20(21-8-4-2-5-9-21)32-29-30-17-16-28(33-29)36-19-31-26-18-23(12-15-27(26)36)25-14-13-24(34-35-25)22-10-6-3-7-11-22/h2-20H,1H3,(H,30,32,33)
InChIKeyBITJAJMHTFKBNJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.11
Rot. Bonds6

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

N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine (PubChem CID 18375700) has the molecular formula C29H23N7 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
PubChem CID18375700
Molecular FormulaC29H23N7
Molecular Weight469.55 g/mol
Exact Mass469.20
IUPAC NameN-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(-c5ccccc5)nn4)ccc32)n1)c1ccccc1
InChIInChI=1S/C29H23N7/c1-20(21-8-4-2-5-9-21)32-29-30-17-16-28(33-29)36-19-31-26-18-23(12-15-27(26)36)25-14-13-24(34-35-25)22-10-6-3-7-11-22/h2-20H,1H3,(H,30,32,33)
InChIKeyBITJAJMHTFKBNJ-UHFFFAOYSA-N
XLogP6.11
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine (CID 18375700) is N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4ccc(-c5ccccc5)nn4)ccc32)n1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
The InChIKey is BITJAJMHTFKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7/c1-20(21-8-4-2-5-9-21)32-29-30-17-16-28(33-29)36-19-31-26-18-23(12-15-27(26)36)25-14-13-24(34-35-25)22-10-6-3-7-11-22/h2-20H,1H3,(H,30,32,33).
What are the key properties of N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine?
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine has a molecular weight of 469.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 18375700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).