5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C20H16FN7 — CID 123164424

IUPAC5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILES[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1
InChIInChI=1S/C20H16FN7/c1-11-4-6-13(7-5-11)25-19-17(21)18(22)26-20(27-19)28-12(2)24-15-9-8-14(23-3)10-16(15)28/h4-10H,1-2H3,(H3,22,25,26,27)
InChIKeyICLASFJFNCPHBL-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.45
Rot. Bonds3

About 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 123164424) has the molecular formula C20H16FN7 and a molecular weight of 373.40 g/mol. Its IUPAC name is 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID123164424
Molecular FormulaC20H16FN7
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILES[C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1
InChIInChI=1S/C20H16FN7/c1-11-4-6-13(7-5-11)25-19-17(21)18(22)26-20(27-19)28-12(2)24-15-9-8-14(23-3)10-16(15)28/h4-10H,1-2H3,(H3,22,25,26,27)
InChIKeyICLASFJFNCPHBL-UHFFFAOYSA-N
XLogP4.45
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lerisetron
CID 65997
Tecastemizole
CID 123618
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
CID 24260
Ro 90-7501
CID 824226
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
8-isopropyl-2,6-diphenyl-9H-purine
CID 11536936
2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl-5-ylamine
CID 846186
1-(3-Methylphenyl)-1H-benzimidazol-5-amine
CID 1510981
2-methyl-1-phenyl-1H-1,3-benzodiazol-5-amine
CID 3422185
2-Phenyl-1H-benzoimidazol-4-ylamine
CID 759421
Methylproamine
CID 448201
2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazol-4-amine
CID 492675

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 123164424) is 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is [C-]#[N+]c1ccc2nc(C)n(-c3nc(N)c(F)c(Nc4ccc(C)cc4)n3)c2c1.
What is the InChIKey of 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is ICLASFJFNCPHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7/c1-11-4-6-13(7-5-11)25-19-17(21)18(22)26-20(27-19)28-12(2)24-15-9-8-14(23-3)10-16(15)28/h4-10H,1-2H3,(H3,22,25,26,27).
What are the key properties of 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 373.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 123164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).