4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine

C25H23N7 — CID 18375623

IUPAC4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c(N)c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H23N7/c1-16(17-5-3-2-4-6-17)30-25-28-12-11-24(31-25)32-15-29-22-14-19(8-10-23(22)32)18-7-9-20(26)21(27)13-18/h2-16H,26-27H2,1H3,(H,28,30,31)
InChIKeyJZUXYNQYKHVIGN-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.82
Rot. Bonds5

About 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine

4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine (PubChem CID 18375623) has the molecular formula C25H23N7 and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
PubChem CID18375623
Molecular FormulaC25H23N7
Molecular Weight421.51 g/mol
Exact Mass421.20
IUPAC Name4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c(N)c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H23N7/c1-16(17-5-3-2-4-6-17)30-25-28-12-11-24(31-25)32-15-29-22-14-19(8-10-23(22)32)18-7-9-20(26)21(27)13-18/h2-16H,26-27H2,1H3,(H,28,30,31)
InChIKeyJZUXYNQYKHVIGN-UHFFFAOYSA-N
XLogP4.82
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375995
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375983
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 18342778
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine?
The IUPAC name of 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine (CID 18375623) is 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine is CC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c(N)c4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine?
The InChIKey is JZUXYNQYKHVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7/c1-16(17-5-3-2-4-6-17)30-25-28-12-11-24(31-25)32-15-29-22-14-19(8-10-23(22)32)18-7-9-20(26)21(27)13-18/h2-16H,26-27H2,1H3,(H,28,30,31).
What are the key properties of 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine?
4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine has a molecular weight of 421.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine is sourced from PubChem (CID 18375623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).