N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide

C20H21N9 — CID 142035815

IUPACN,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide
SMILESCC(Nc1nccc(-n2cnc3ccc(/C(=N/N)NN)cc32)n1)c1ccccc1
InChIInChI=1S/C20H21N9/c1-13(14-5-3-2-4-6-14)25-20-23-10-9-18(26-20)29-12-24-16-8-7-15(11-17(16)29)19(27-21)28-22/h2-13H,21-22H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyDBFKNEPWURHAQH-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.07
Rot. Bonds5

About N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide

N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide (PubChem CID 142035815) has the molecular formula C20H21N9 and a molecular weight of 387.45 g/mol. Its IUPAC name is N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide
PubChem CID142035815
Molecular FormulaC20H21N9
Molecular Weight387.45 g/mol
Exact Mass387.19
IUPAC NameN,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide
SMILESCC(Nc1nccc(-n2cnc3ccc(/C(=N/N)NN)cc32)n1)c1ccccc1
InChIInChI=1S/C20H21N9/c1-13(14-5-3-2-4-6-14)25-20-23-10-9-18(26-20)29-12-24-16-8-7-15(11-17(16)29)19(27-21)28-22/h2-13H,21-22H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyDBFKNEPWURHAQH-UHFFFAOYSA-N
XLogP2.07
TPSA132.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide
CID 59924918
3-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 18375612
4-[3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzonitrile
CID 18375990
4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N,N-bis(prop-2-enyl)benzimidazol-5-amine
CID 59924740
4-[6-(2,4-dichlorophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18342869
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
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
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide (CID 142035815) is N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide is CC(Nc1nccc(-n2cnc3ccc(/C(=N/N)NN)cc32)n1)c1ccccc1.
What is the InChIKey of N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide?
The InChIKey is DBFKNEPWURHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9/c1-13(14-5-3-2-4-6-14)25-20-23-10-9-18(26-20)29-12-24-16-8-7-15(11-17(16)29)19(27-21)28-22/h2-13H,21-22H2,1H3,(H,27,28)(H,23,25,26).
What are the key properties of N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide?
N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide has a molecular weight of 387.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazole-5-carboximidamide is sourced from PubChem (CID 142035815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).