5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C19H16FN7O2 — CID 90177243

IUPAC5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc([N+](=O)[O-])cc43)nc(N)c2F)cc1
InChIInChI=1S/C19H16FN7O2/c1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-8-7-13(27(28)29)9-15(14)26/h3-9H,1-2H3,(H3,21,23,24,25)
InChIKeyHXMPCXGXBBUQPF-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.81
Rot. Bonds4

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

5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 90177243) has the molecular formula C19H16FN7O2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID90177243
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc([N+](=O)[O-])cc43)nc(N)c2F)cc1
InChIInChI=1S/C19H16FN7O2/c1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-8-7-13(27(28)29)9-15(14)26/h3-9H,1-2H3,(H3,21,23,24,25)
InChIKeyHXMPCXGXBBUQPF-UHFFFAOYSA-N
XLogP3.81
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 90177243) is 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(-n3c(C)nc4ccc([N+](=O)[O-])cc43)nc(N)c2F)cc1.
What is the InChIKey of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is HXMPCXGXBBUQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c1-10-3-5-12(6-4-10)23-18-16(20)17(21)24-19(25-18)26-11(2)22-14-8-7-13(27(28)29)9-15(14)26/h3-9H,1-2H3,(H3,21,23,24,25).
What are the key properties of 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 393.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).