N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine

C24H20N6 — CID 18375556

IUPACN-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccnc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H20N6/c1-17(18-6-3-2-4-7-18)28-24-26-13-11-23(29-24)30-16-27-21-14-19(9-10-22(21)30)20-8-5-12-25-15-20/h2-17H,1H3,(H,26,28,29)
InChIKeyLQADNUGFEABQCK-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.05
Rot. Bonds5

About N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine

N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine (PubChem CID 18375556) has the molecular formula C24H20N6 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
PubChem CID18375556
Molecular FormulaC24H20N6
Molecular Weight392.47 g/mol
Exact Mass392.17
IUPAC NameN-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccnc4)ccc32)n1)c1ccccc1
InChIInChI=1S/C24H20N6/c1-17(18-6-3-2-4-7-18)28-24-26-13-11-23(29-24)30-16-27-21-14-19(9-10-22(21)30)20-8-5-12-25-15-20/h2-17H,1H3,(H,26,28,29)
InChIKeyLQADNUGFEABQCK-UHFFFAOYSA-N
XLogP5.05
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine (CID 18375556) is N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4cccnc4)ccc32)n1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine?
The InChIKey is LQADNUGFEABQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6/c1-17(18-6-3-2-4-7-18)28-24-26-13-11-23(29-24)30-16-27-21-14-19(9-10-22(21)30)20-8-5-12-25-15-20/h2-17H,1H3,(H,26,28,29).
What are the key properties of N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine?
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine has a molecular weight of 392.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 18375556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).