3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine

C23H20N8 — CID 18375612

IUPAC3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
SMILESCC(Nc1nccc(-n2cnc3ccc(Nc4ncccn4)cc32)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-16(17-6-3-2-4-7-17)28-23-26-13-10-21(30-23)31-15-27-19-9-8-18(14-20(19)31)29-22-24-11-5-12-25-22/h2-16H,1H3,(H,24,25,29)(H,26,28,30)
InChIKeyDNWYUWVTBQTNME-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.52
Rot. Bonds6

About 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine

3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine (PubChem CID 18375612) has the molecular formula C23H20N8 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine.

Molecular Properties

Compound Name3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
PubChem CID18375612
Molecular FormulaC23H20N8
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
SMILESCC(Nc1nccc(-n2cnc3ccc(Nc4ncccn4)cc32)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-16(17-6-3-2-4-7-17)28-23-26-13-10-21(30-23)31-15-27-19-9-8-18(14-20(19)31)29-22-24-11-5-12-25-22/h2-16H,1H3,(H,24,25,29)(H,26,28,30)
InChIKeyDNWYUWVTBQTNME-UHFFFAOYSA-N
XLogP4.52
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The IUPAC name of 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine (CID 18375612) is 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine.
What is the SMILES notation for 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The canonical SMILES for 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine is CC(Nc1nccc(-n2cnc3ccc(Nc4ncccn4)cc32)n1)c1ccccc1.
What is the InChIKey of 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The InChIKey is DNWYUWVTBQTNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8/c1-16(17-6-3-2-4-7-17)28-23-26-13-10-21(30-23)31-15-27-19-9-8-18(14-20(19)31)29-22-24-11-5-12-25-22/h2-16H,1H3,(H,24,25,29)(H,26,28,30).
What are the key properties of 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine has a molecular weight of 408.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine is sourced from PubChem (CID 18375612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).