4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C19H16N8 — CID 86758760

IUPAC4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nc(N=[N+]=[N-])cc(-n2cnc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C19H16N8/c1-13(14-7-3-2-4-8-14)22-19-23-17(25-26-20)11-18(24-19)27-12-21-15-9-5-6-10-16(15)27/h2-13H,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyFONXVMOZBFHQPU-ZDUSSCGKSA-N
MW356.39 g/mol
LogP4.93
Rot. Bonds5

About 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 86758760) has the molecular formula C19H16N8 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID86758760
Molecular FormulaC19H16N8
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nc(N=[N+]=[N-])cc(-n2cnc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C19H16N8/c1-13(14-7-3-2-4-8-14)22-19-23-17(25-26-20)11-18(24-19)27-12-21-15-9-5-6-10-16(15)27/h2-13H,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyFONXVMOZBFHQPU-ZDUSSCGKSA-N
XLogP4.93
TPSA104.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(benzimidazol-1-yl)-6-phenyl-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924822
4-(benzimidazol-1-yl)-6-(methoxymethyl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924790
4-(benzimidazol-1-yl)-6-(methoxymethyl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375677
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide
CID 142035815
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-(benzimidazol-1-yl)-N-[1-(furan-2-yl)ethyl]pyrimidin-2-amine;molecular hydrogen
CID 142035804
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623

Frequently Asked Questions

What is the IUPAC name of 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 86758760) is 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nc(N=[N+]=[N-])cc(-n2cnc3ccccc32)n1)c1ccccc1.
What is the InChIKey of 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is FONXVMOZBFHQPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N8/c1-13(14-7-3-2-4-8-14)22-19-23-17(25-26-20)11-18(24-19)27-12-21-15-9-5-6-10-16(15)27/h2-13H,1H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 356.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-6-(benzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 86758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).